(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-amino-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methoxy-3H-indole-2-carbonyl)amino]propanoic acid

C111H129N17O20S — CID 163620524

IUPAC(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-amino-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methoxy-3H-indole-2-carbonyl)amino]propanoic acid
SMILES[H]/N=C(\N)CCCCCC(=O)Cc1ccc(C[C@H](NC(=O)C2=Nc3ccccc3C2N)C(=O)O)cc1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(C[C@H](NC(=O)C2=Nc3ccccc3C2O)C(=O)O)cc1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(C[C@H](NC(=O)C2=Nc3ccccc3C2OC)C(=O)O)cc1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(C[C@H](NC(=O)c2cc3ccccc3n2S(O)(O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C32H36N4O6S.C27H32N4O5.C26H31N5O4.C26H30N4O5/c33-30(34)14-6-1-3-10-25(37)19-22-15-17-23(18-16-22)20-27(32(39)40)35-31(38)29-21-24-9-7-8-13-28(24)36(29)43(41,42)26-11-4-2-5-12-26;1-36-25-20-8-5-6-9-21(20)30-24(25)26(33)31-22(27(34)35)16-18-13-11-17(12-14-18)15-19(32)7-3-2-4-10-23(28)29;27-22(28)9-3-1-2-6-18(32)14-16-10-12-17(13-11-16)15-21(26(34)35)31-25(33)24-23(29)19-7-4-5-8-20(19)30-24;27-22(28)9-3-1-2-6-18(31)14-16-10-12-17(13-11-16)15-21(26(34)35)30-25(33)23-24(32)19-7-4-5-8-20(19)29-23/h2,4-5,7-9,11-13,15-18,21,27,41-42H,1,3,6,10,14,19-20H2,(H3,33,34)(H,35,38)(H,39,40);5-6,8-9,11-14,22,25H,2-4,7,10,15-16H2,1H3,(H3,28,29)(H,31,33)(H,34,35);4-5,7-8,10-13,21,23H,1-3,6,9,14-15,29H2,(H3,27,28)(H,31,33)(H,34,35);4-5,7-8,10-13,21,24,32H,1-3,6,9,14-15H2,(H3,27,28)(H,30,33)(H,34,35)/t27-;22-,25?;21-,23?;21-,24?/m0000/s1
InChIKeyHNRXLIPCFIZXEJ-LJIKAPLGSA-N
MW2053.42 g/mol
LogP14.11
Rot. Bonds55

About (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-amino-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methoxy-3H-indole-2-carbonyl)amino]propanoic acid

(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-amino-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methoxy-3H-indole-2-carbonyl)amino]propanoic acid (PubChem CID 163620524) has the molecular formula C111H129N17O20S and a molecular weight of 2053.42 g/mol. Its IUPAC name is (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-amino-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methoxy-3H-indole-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-amino-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methoxy-3H-indole-2-carbonyl)amino]propanoic acid
PubChem CID163620524
Molecular FormulaC111H129N17O20S
Molecular Weight2053.42 g/mol
Exact Mass2051.93
IUPAC Name(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-amino-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methoxy-3H-indole-2-carbonyl)amino]propanoic acid
SMILES[H]/N=C(\N)CCCCCC(=O)Cc1ccc(C[C@H](NC(=O)C2=Nc3ccccc3C2N)C(=O)O)cc1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(C[C@H](NC(=O)C2=Nc3ccccc3C2O)C(=O)O)cc1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(C[C@H](NC(=O)C2=Nc3ccccc3C2OC)C(=O)O)cc1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(C[C@H](NC(=O)c2cc3ccccc3n2S(O)(O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C32H36N4O6S.C27H32N4O5.C26H31N5O4.C26H30N4O5/c33-30(34)14-6-1-3-10-25(37)19-22-15-17-23(18-16-22)20-27(32(39)40)35-31(38)29-21-24-9-7-8-13-28(24)36(29)43(41,42)26-11-4-2-5-12-26;1-36-25-20-8-5-6-9-21(20)30-24(25)26(33)31-22(27(34)35)16-18-13-11-17(12-14-18)15-19(32)7-3-2-4-10-23(28)29;27-22(28)9-3-1-2-6-18(32)14-16-10-12-17(13-11-16)15-21(26(34)35)31-25(33)24-23(29)19-7-4-5-8-20(19)30-24;27-22(28)9-3-1-2-6-18(31)14-16-10-12-17(13-11-16)15-21(26(34)35)30-25(33)23-24(32)19-7-4-5-8-20(19)29-23/h2,4-5,7-9,11-13,15-18,21,27,41-42H,1,3,6,10,14,19-20H2,(H3,33,34)(H,35,38)(H,39,40);5-6,8-9,11-14,22,25H,2-4,7,10,15-16H2,1H3,(H3,28,29)(H,31,33)(H,34,35);4-5,7-8,10-13,21,23H,1-3,6,9,14-15,29H2,(H3,27,28)(H,31,33)(H,34,35);4-5,7-8,10-13,21,24,32H,1-3,6,9,14-15H2,(H3,27,28)(H,30,33)(H,34,35)/t27-;22-,25?;21-,23?;21-,24?/m0000/s1
InChIKeyHNRXLIPCFIZXEJ-LJIKAPLGSA-N
XLogP14.11
TPSA671.31 Ų
H-Bond Donors20
H-Bond Acceptors25
Rotatable Bonds55
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002053.42
LogP ≤ 514.11
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1025

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-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-amino-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methoxy-3H-indole-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-amino-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methoxy-3H-indole-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-amino-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methoxy-3H-indole-2-carbonyl)amino]propanoic acid (CID 163620524) is (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-amino-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methoxy-3H-indole-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-amino-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methoxy-3H-indole-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-amino-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methoxy-3H-indole-2-carbonyl)amino]propanoic acid is [H]/N=C(\N)CCCCCC(=O)Cc1ccc(C[C@H](NC(=O)C2=Nc3ccccc3C2N)C(=O)O)cc1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(C[C@H](NC(=O)C2=Nc3ccccc3C2O)C(=O)O)cc1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(C[C@H](NC(=O)C2=Nc3ccccc3C2OC)C(=O)O)cc1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(C[C@H](NC(=O)c2cc3ccccc3n2S(O)(O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-amino-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methoxy-3H-indole-2-carbonyl)amino]propanoic acid?
The InChIKey is HNRXLIPCFIZXEJ-LJIKAPLGSA-N. The full InChI is InChI=1S/C32H36N4O6S.C27H32N4O5.C26H31N5O4.C26H30N4O5/c33-30(34)14-6-1-3-10-25(37)19-22-15-17-23(18-16-22)20-27(32(39)40)35-31(38)29-21-24-9-7-8-13-28(24)36(29)43(41,42)26-11-4-2-5-12-26;1-36-25-20-8-5-6-9-21(20)30-24(25)26(33)31-22(27(34)35)16-18-13-11-17(12-14-18)15-19(32)7-3-2-4-10-23(28)29;27-22(28)9-3-1-2-6-18(32)14-16-10-12-17(13-11-16)15-21(26(34)35)31-25(33)24-23(29)19-7-4-5-8-20(19)30-24;27-22(28)9-3-1-2-6-18(31)14-16-10-12-17(13-11-16)15-21(26(34)35)30-25(33)23-24(32)19-7-4-5-8-20(19)29-23/h2,4-5,7-9,11-13,15-18,21,27,41-42H,1,3,6,10,14,19-20H2,(H3,33,34)(H,35,38)(H,39,40);5-6,8-9,11-14,22,25H,2-4,7,10,15-16H2,1H3,(H3,28,29)(H,31,33)(H,34,35);4-5,7-8,10-13,21,23H,1-3,6,9,14-15,29H2,(H3,27,28)(H,31,33)(H,34,35);4-5,7-8,10-13,21,24,32H,1-3,6,9,14-15H2,(H3,27,28)(H,30,33)(H,34,35)/t27-;22-,25?;21-,23?;21-,24?/m0000/s1.
What are the key properties of (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-amino-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methoxy-3H-indole-2-carbonyl)amino]propanoic acid?
(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-amino-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methoxy-3H-indole-2-carbonyl)amino]propanoic acid has a molecular weight of 2053.42 g/mol, XLogP of 14.11, 55 rotatable bonds, 20 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-amino-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methoxy-3H-indole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 163620524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).