(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid

C212H232F3N17O47S2 — CID 163878314

IUPAC(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid
SMILESCCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)C3=Nc4ccccc4C3N)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)C3=Nc4ccccc4C3O)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)C3Nc4ccccc4C3=O)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)c3[nH]c4ccccc4c3O)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)c3cc4ccccc4n3S(O)(O)c3c(F)cccc3F)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)c3cc4ccccc4n3S(O)(O)c3ccccc3)C(=O)O)cc2)C(OC)C1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(C[C@H](NC(=O)c2[nH]c3ccccc3c2F)C(=O)O)cc1
InChIInChI=1S/C35H36F2N2O8S.C35H38N2O8S.C29H33N3O6.3C29H32N2O7.C26H29FN4O4/c1-4-47-20-22-17-30(45-2)32(31(18-22)46-3)23-14-12-21(13-15-23)16-27(35(41)42)38-34(40)29-19-24-8-5-6-11-28(24)39(29)48(43,44)33-25(36)9-7-10-26(33)37;1-4-45-22-24-19-31(43-2)33(32(20-24)44-3)25-16-14-23(15-17-25)18-28(35(39)40)36-34(38)30-21-26-10-8-9-13-29(26)37(30)46(41,42)27-11-6-5-7-12-27;1-4-38-16-18-14-23(36-2)25(24(15-18)37-3)19-11-9-17(10-12-19)13-22(29(34)35)32-28(33)27-26(30)20-7-5-6-8-21(20)31-27;3*1-4-38-16-18-14-23(36-2)25(24(15-18)37-3)19-11-9-17(10-12-19)13-22(29(34)35)31-28(33)26-27(32)20-7-5-6-8-21(20)30-26;27-23-19-7-4-5-8-20(19)30-24(23)25(33)31-21(26(34)35)15-17-12-10-16(11-13-17)14-18(32)6-2-1-3-9-22(28)29/h5-15,17,19,27,31,43-44H,4,16,18,20H2,1-3H3,(H,38,40)(H,41,42);5-17,19,21,28,32,41-42H,4,18,20,22H2,1-3H3,(H,36,38)(H,39,40);5-12,14,22,24,26H,4,13,15-16,30H2,1-3H3,(H,32,33)(H,34,35);5-12,14,22,24,30,32H,4,13,15-16H2,1-3H3,(H,31,33)(H,34,35);5-12,14,22,24,27,32H,4,13,15-16H2,1-3H3,(H,31,33)(H,34,35);5-12,14,22,24,26,30H,4,13,15-16H2,1-3H3,(H,31,33)(H,34,35);4-5,7-8,10-13,21,30H,1-3,6,9,14-15H2,(H3,28,29)(H,31,33)(H,34,35)/t27-,31?;28-,32?;22-,24?,26?;22-,24?;22-,24?,27?;22-,24?,26?;21-/m0000000/s1
InChIKeyPQWDGQGXNQDIOO-MSJJWUQLSA-N
MW3891.39 g/mol
LogP30.70
Rot. Bonds83

About (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid

(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid (PubChem CID 163878314) has the molecular formula C212H232F3N17O47S2 and a molecular weight of 3891.39 g/mol. Its IUPAC name is (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid
PubChem CID163878314
Molecular FormulaC212H232F3N17O47S2
Molecular Weight3891.39 g/mol
Exact Mass3888.57
IUPAC Name(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid
SMILESCCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)C3=Nc4ccccc4C3N)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)C3=Nc4ccccc4C3O)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)C3Nc4ccccc4C3=O)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)c3[nH]c4ccccc4c3O)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)c3cc4ccccc4n3S(O)(O)c3c(F)cccc3F)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)c3cc4ccccc4n3S(O)(O)c3ccccc3)C(=O)O)cc2)C(OC)C1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(C[C@H](NC(=O)c2[nH]c3ccccc3c2F)C(=O)O)cc1
InChIInChI=1S/C35H36F2N2O8S.C35H38N2O8S.C29H33N3O6.3C29H32N2O7.C26H29FN4O4/c1-4-47-20-22-17-30(45-2)32(31(18-22)46-3)23-14-12-21(13-15-23)16-27(35(41)42)38-34(40)29-19-24-8-5-6-11-28(24)39(29)48(43,44)33-25(36)9-7-10-26(33)37;1-4-45-22-24-19-31(43-2)33(32(20-24)44-3)25-16-14-23(15-17-25)18-28(35(39)40)36-34(38)30-21-26-10-8-9-13-29(26)37(30)46(41,42)27-11-6-5-7-12-27;1-4-38-16-18-14-23(36-2)25(24(15-18)37-3)19-11-9-17(10-12-19)13-22(29(34)35)32-28(33)27-26(30)20-7-5-6-8-21(20)31-27;3*1-4-38-16-18-14-23(36-2)25(24(15-18)37-3)19-11-9-17(10-12-19)13-22(29(34)35)31-28(33)26-27(32)20-7-5-6-8-21(20)30-26;27-23-19-7-4-5-8-20(19)30-24(23)25(33)31-21(26(34)35)15-17-12-10-16(11-13-17)14-18(32)6-2-1-3-9-22(28)29/h5-15,17,19,27,31,43-44H,4,16,18,20H2,1-3H3,(H,38,40)(H,41,42);5-17,19,21,28,32,41-42H,4,18,20,22H2,1-3H3,(H,36,38)(H,39,40);5-12,14,22,24,26H,4,13,15-16,30H2,1-3H3,(H,32,33)(H,34,35);5-12,14,22,24,30,32H,4,13,15-16H2,1-3H3,(H,31,33)(H,34,35);5-12,14,22,24,27,32H,4,13,15-16H2,1-3H3,(H,31,33)(H,34,35);5-12,14,22,24,26,30H,4,13,15-16H2,1-3H3,(H,31,33)(H,34,35);4-5,7-8,10-13,21,30H,1-3,6,9,14-15H2,(H3,28,29)(H,31,33)(H,34,35)/t27-,31?;28-,32?;22-,24?,26?;22-,24?;22-,24?,27?;22-,24?,26?;21-/m0000000/s1
InChIKeyPQWDGQGXNQDIOO-MSJJWUQLSA-N
XLogP30.70
TPSA940.54 Ų
H-Bond Donors26
H-Bond Acceptors47
Rotatable Bonds83
Heavy Atoms281
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003891.39
LogP ≤ 530.70
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1047

Analyze (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid (CID 163878314) is (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid is CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)C3=Nc4ccccc4C3N)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)C3=Nc4ccccc4C3O)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)C3Nc4ccccc4C3=O)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)c3[nH]c4ccccc4c3O)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)c3cc4ccccc4n3S(O)(O)c3c(F)cccc3F)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)c3cc4ccccc4n3S(O)(O)c3ccccc3)C(=O)O)cc2)C(OC)C1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(C[C@H](NC(=O)c2[nH]c3ccccc3c2F)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid?
The InChIKey is PQWDGQGXNQDIOO-MSJJWUQLSA-N. The full InChI is InChI=1S/C35H36F2N2O8S.C35H38N2O8S.C29H33N3O6.3C29H32N2O7.C26H29FN4O4/c1-4-47-20-22-17-30(45-2)32(31(18-22)46-3)23-14-12-21(13-15-23)16-27(35(41)42)38-34(40)29-19-24-8-5-6-11-28(24)39(29)48(43,44)33-25(36)9-7-10-26(33)37;1-4-45-22-24-19-31(43-2)33(32(20-24)44-3)25-16-14-23(15-17-25)18-28(35(39)40)36-34(38)30-21-26-10-8-9-13-29(26)37(30)46(41,42)27-11-6-5-7-12-27;1-4-38-16-18-14-23(36-2)25(24(15-18)37-3)19-11-9-17(10-12-19)13-22(29(34)35)32-28(33)27-26(30)20-7-5-6-8-21(20)31-27;3*1-4-38-16-18-14-23(36-2)25(24(15-18)37-3)19-11-9-17(10-12-19)13-22(29(34)35)31-28(33)26-27(32)20-7-5-6-8-21(20)30-26;27-23-19-7-4-5-8-20(19)30-24(23)25(33)31-21(26(34)35)15-17-12-10-16(11-13-17)14-18(32)6-2-1-3-9-22(28)29/h5-15,17,19,27,31,43-44H,4,16,18,20H2,1-3H3,(H,38,40)(H,41,42);5-17,19,21,28,32,41-42H,4,18,20,22H2,1-3H3,(H,36,38)(H,39,40);5-12,14,22,24,26H,4,13,15-16,30H2,1-3H3,(H,32,33)(H,34,35);5-12,14,22,24,30,32H,4,13,15-16H2,1-3H3,(H,31,33)(H,34,35);5-12,14,22,24,27,32H,4,13,15-16H2,1-3H3,(H,31,33)(H,34,35);5-12,14,22,24,26,30H,4,13,15-16H2,1-3H3,(H,31,33)(H,34,35);4-5,7-8,10-13,21,30H,1-3,6,9,14-15H2,(H3,28,29)(H,31,33)(H,34,35)/t27-,31?;28-,32?;22-,24?,26?;22-,24?;22-,24?,27?;22-,24?,26?;21-/m0000000/s1.
What are the key properties of (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid?
(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid has a molecular weight of 3891.39 g/mol, XLogP of 30.70, 83 rotatable bonds, 26 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-fluoro-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 163878314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).