(2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-[dihydroxy(phenyl)-λ4-sulfanyl]pyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[(2,6-difluorobenzoyl)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

C153H173F4N17O34S4 — CID 163713847

IUPAC(2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-[dihydroxy(phenyl)-λ4-sulfanyl]pyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[(2,6-difluorobenzoyl)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
SMILESCCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)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.NC(N)=NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(O)(O)c2ccccc2)C(=O)O)cc1.NC(N)=NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)c2cc3ccccc3n2S(O)(O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C35H36F2N2O8S.C35H38N2O8S.C30H34N6O6S.C27H29F2NO6.C26H36N6O6S/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;31-30(32)33-17-7-6-12-27(37)34-22-15-13-20(14-16-22)18-24(29(39)40)35-28(38)26-19-21-8-4-5-11-25(21)36(26)43(41,42)23-9-2-1-3-10-23;1-4-36-15-17-13-22(34-2)24(23(14-17)35-3)18-10-8-16(9-11-18)12-21(27(32)33)30-26(31)25-19(28)6-5-7-20(25)29;27-26(28)29-15-5-4-10-23(33)30-19-13-11-18(12-14-19)17-21(25(35)36)31-24(34)22-9-6-16-32(22)39(37,38)20-7-2-1-3-8-20/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);1-5,8-11,13-16,19,24,41-42H,6-7,12,17-18H2,(H,34,37)(H,35,38)(H,39,40)(H4,31,32,33);5-11,13,21,23H,4,12,14-15H2,1-3H3,(H,30,31)(H,32,33);1-3,7-8,11-14,21-22,37-38H,4-6,9-10,15-17H2,(H,30,33)(H,31,34)(H,35,36)(H4,27,28,29)/t27-,31?;28-,32?;24-;21-,23?;21-,22-/m00000/s1
InChIKeyKLPCGNSUGKSLLY-GBYAEDIPSA-N
MW2998.41 g/mol
LogP23.56
Rot. Bonds63

About (2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-[dihydroxy(phenyl)-λ4-sulfanyl]pyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[(2,6-difluorobenzoyl)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-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-[dihydroxy(phenyl)-λ4-sulfanyl]pyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[(2,6-difluorobenzoyl)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 (PubChem CID 163713847) has the molecular formula C153H173F4N17O34S4 and a molecular weight of 2998.41 g/mol. Its IUPAC name is (2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-[dihydroxy(phenyl)-λ4-sulfanyl]pyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[(2,6-difluorobenzoyl)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.

Molecular Properties

Compound Name(2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-[dihydroxy(phenyl)-λ4-sulfanyl]pyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[(2,6-difluorobenzoyl)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
PubChem CID163713847
Molecular FormulaC153H173F4N17O34S4
Molecular Weight2998.41 g/mol
Exact Mass2996.11
IUPAC Name(2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-[dihydroxy(phenyl)-λ4-sulfanyl]pyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[(2,6-difluorobenzoyl)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
SMILESCCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)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.NC(N)=NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(O)(O)c2ccccc2)C(=O)O)cc1.NC(N)=NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)c2cc3ccccc3n2S(O)(O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C35H36F2N2O8S.C35H38N2O8S.C30H34N6O6S.C27H29F2NO6.C26H36N6O6S/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;31-30(32)33-17-7-6-12-27(37)34-22-15-13-20(14-16-22)18-24(29(39)40)35-28(38)26-19-21-8-4-5-11-25(21)36(26)43(41,42)23-9-2-1-3-10-23;1-4-36-15-17-13-22(34-2)24(23(14-17)35-3)18-10-8-16(9-11-18)12-21(27(32)33)30-26(31)25-19(28)6-5-7-20(25)29;27-26(28)29-15-5-4-10-23(33)30-19-13-11-18(12-14-19)17-21(25(35)36)31-24(34)22-9-6-16-32(22)39(37,38)20-7-2-1-3-8-20/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);1-5,8-11,13-16,19,24,41-42H,6-7,12,17-18H2,(H,34,37)(H,35,38)(H,39,40)(H4,31,32,33);5-11,13,21,23H,4,12,14-15H2,1-3H3,(H,30,31)(H,32,33);1-3,7-8,11-14,21-22,37-38H,4-6,9-10,15-17H2,(H,30,33)(H,31,34)(H,35,36)(H4,27,28,29)/t27-,31?;28-,32?;24-;21-,23?;21-,22-/m00000/s1
InChIKeyKLPCGNSUGKSLLY-GBYAEDIPSA-N
XLogP23.56
TPSA781.94 Ų
H-Bond Donors24
H-Bond Acceptors35
Rotatable Bonds63
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002998.41
LogP ≤ 523.56
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-[dihydroxy(phenyl)-λ4-sulfanyl]pyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[(2,6-difluorobenzoyl)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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-[dihydroxy(phenyl)-λ4-sulfanyl]pyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[(2,6-difluorobenzoyl)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?
The IUPAC name of (2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-[dihydroxy(phenyl)-λ4-sulfanyl]pyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[(2,6-difluorobenzoyl)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 (CID 163713847) is (2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-[dihydroxy(phenyl)-λ4-sulfanyl]pyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[(2,6-difluorobenzoyl)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.
What is the SMILES notation for (2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-[dihydroxy(phenyl)-λ4-sulfanyl]pyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[(2,6-difluorobenzoyl)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?
The canonical SMILES for (2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-[dihydroxy(phenyl)-λ4-sulfanyl]pyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[(2,6-difluorobenzoyl)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 is CCOCC1=CC(OC)=C(c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)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.NC(N)=NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(O)(O)c2ccccc2)C(=O)O)cc1.NC(N)=NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)c2cc3ccccc3n2S(O)(O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-[dihydroxy(phenyl)-λ4-sulfanyl]pyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[(2,6-difluorobenzoyl)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?
The InChIKey is KLPCGNSUGKSLLY-GBYAEDIPSA-N. The full InChI is InChI=1S/C35H36F2N2O8S.C35H38N2O8S.C30H34N6O6S.C27H29F2NO6.C26H36N6O6S/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;31-30(32)33-17-7-6-12-27(37)34-22-15-13-20(14-16-22)18-24(29(39)40)35-28(38)26-19-21-8-4-5-11-25(21)36(26)43(41,42)23-9-2-1-3-10-23;1-4-36-15-17-13-22(34-2)24(23(14-17)35-3)18-10-8-16(9-11-18)12-21(27(32)33)30-26(31)25-19(28)6-5-7-20(25)29;27-26(28)29-15-5-4-10-23(33)30-19-13-11-18(12-14-19)17-21(25(35)36)31-24(34)22-9-6-16-32(22)39(37,38)20-7-2-1-3-8-20/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);1-5,8-11,13-16,19,24,41-42H,6-7,12,17-18H2,(H,34,37)(H,35,38)(H,39,40)(H4,31,32,33);5-11,13,21,23H,4,12,14-15H2,1-3H3,(H,30,31)(H,32,33);1-3,7-8,11-14,21-22,37-38H,4-6,9-10,15-17H2,(H,30,33)(H,31,34)(H,35,36)(H4,27,28,29)/t27-,31?;28-,32?;24-;21-,23?;21-,22-/m00000/s1.
What are the key properties of (2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-[dihydroxy(phenyl)-λ4-sulfanyl]pyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[(2,6-difluorobenzoyl)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-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-[dihydroxy(phenyl)-λ4-sulfanyl]pyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[(2,6-difluorobenzoyl)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 has a molecular weight of 2998.41 g/mol, XLogP of 23.56, 63 rotatable bonds, 24 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[[(2S)-1-[dihydroxy(phenyl)-λ4-sulfanyl]pyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[(2,6-difluorobenzoyl)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 is sourced from PubChem (CID 163713847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).