(2S)-2-[[[4-[[4-[2-[2-[2-[2-[[4-[4-[N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl]-2-[2-(1H-indol-3-yl)ethoxy]phenyl]imino-1,4-dihydroxybutylidene]amino]ethoxy]ethoxy]ethoxy]ethylimino]-1,4-dihydroxybutylidene]amino]-3-[2-(1H-indol-3-yl)ethoxy]phenyl]-hydroxymethylidene]amino]-3-(1H-indol-3-yl)propanoic acid

C72H76N10O15 — CID 132547207

About (2S)-2-[[[4-[[4-[2-[2-[2-[2-[[4-[4-[N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl]-2-[2-(1H-indol-3-yl)ethoxy]phenyl]imino-1,4-dihydroxybutylidene]amino]ethoxy]ethoxy]ethoxy]ethylimino]-1,4-dihydroxybutylidene]amino]-3-[2-(1H-indol-3-yl)ethoxy]phenyl]-hydroxymethylidene]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[[4-[[4-[2-[2-[2-[2-[[4-[4-[N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl]-2-[2-(1H-indol-3-yl)ethoxy]phenyl]imino-1,4-dihydroxybutylidene]amino]ethoxy]ethoxy]ethoxy]ethylimino]-1,4-dihydroxybutylidene]amino]-3-[2-(1H-indol-3-yl)ethoxy]phenyl]-hydroxymethylidene]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 132547207) has the molecular formula C72H76N10O15 and a molecular weight of 1321.45 g/mol. Its IUPAC name is (2S)-2-[[[4-[[4-[2-[2-[2-[2-[[4-[4-[N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl]-2-[2-(1H-indol-3-yl)ethoxy]phenyl]imino-1,4-dihydroxybutylidene]amino]ethoxy]ethoxy]ethoxy]ethylimino]-1,4-dihydroxybutylidene]amino]-3-[2-(1H-indol-3-yl)ethoxy]phenyl]-hydroxymethylidene]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[4-[[4-[2-[2-[2-[2-[[4-[4-[N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl]-2-[2-(1H-indol-3-yl)ethoxy]phenyl]imino-1,4-dihydroxybutylidene]amino]ethoxy]ethoxy]ethoxy]ethylimino]-1,4-dihydroxybutylidene]amino]-3-[2-(1H-indol-3-yl)ethoxy]phenyl]-hydroxymethylidene]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 132547207
• Molecular Formula: C72H76N10O15
• Molecular Weight: 1321.45 g/mol
• Exact Mass: 1320.55
• IUPAC Name: (2S)-2-[[[4-[[4-[2-[2-[2-[2-[[4-[4-[N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl]-2-[2-(1H-indol-3-yl)ethoxy]phenyl]imino-1,4-dihydroxybutylidene]amino]ethoxy]ethoxy]ethoxy]ethylimino]-1,4-dihydroxybutylidene]amino]-3-[2-(1H-indol-3-yl)ethoxy]phenyl]-hydroxymethylidene]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: O=C(O)[C@H](Cc1c[nH]c2ccccc12)/N=C(\O)c1ccc(/N=C(\O)CC/C(O)=N/CCOCCOCCOCC/N=C(\O)CC/C(O)=N/c2ccc(/C(O)=N/[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2OCCc2c[nH]c3ccccc23)c(OCCc2c[nH]c3ccccc23)c1
• InChI: InChI=1S/C72H76N10O15/c83-65(21-23-67(85)79-59-19-17-45(39-63(59)96-29-25-47-41-75-55-13-5-1-9-51(47)55)69(87)81-61(71(89)90)37-49-43-77-57-15-7-3-11-53(49)57)73-27-31-93-33-35-95-36-34-94-32-28-74-66(84)22-24-68(86)80-60-20-18-46(40-64(60)97-30-26-48-42-76-56-14-6-2-10-52(48)56)70(88)82-62(72(91)92)38-50-44-78-58-16-8-4-12-54(50)58/h1-20,39-44,61-62,75-78H,21-38H2,(H,73,83)(H,74,84)(H,79,85)(H,80,86)(H,81,87)(H,82,88)(H,89,90)(H,91,92)/t61-,62-/m0/s1
• InChIKey: HJCSAMXZVBIXAC-TVHLTLAGSA-N
• XLogP: 12.26
• TPSA: 379.45 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 38
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1321.45
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[4-[[4-[2-[2-[2-[2-[[4-[4-[N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl]-2-[2-(1H-indol-3-yl)ethoxy]phenyl]imino-1,4-dihydroxybutylidene]amino]ethoxy]ethoxy]ethoxy]ethylimino]-1,4-dihydroxybutylidene]amino]-3-[2-(1H-indol-3-yl)ethoxy]phenyl]-hydroxymethylidene]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[[4-[[4-[2-[2-[2-[2-[[4-[4-[N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl]-2-[2-(1H-indol-3-yl)ethoxy]phenyl]imino-1,4-dihydroxybutylidene]amino]ethoxy]ethoxy]ethoxy]ethylimino]-1,4-dihydroxybutylidene]amino]-3-[2-(1H-indol-3-yl)ethoxy]phenyl]-hydroxymethylidene]amino]-3-(1H-indol-3-yl)propanoic acid (CID 132547207) is (2S)-2-[[[4-[[4-[2-[2-[2-[2-[[4-[4-[N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl]-2-[2-(1H-indol-3-yl)ethoxy]phenyl]imino-1,4-dihydroxybutylidene]amino]ethoxy]ethoxy]ethoxy]ethylimino]-1,4-dihydroxybutylidene]amino]-3-[2-(1H-indol-3-yl)ethoxy]phenyl]-hydroxymethylidene]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[[4-[[4-[2-[2-[2-[2-[[4-[4-[N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl]-2-[2-(1H-indol-3-yl)ethoxy]phenyl]imino-1,4-dihydroxybutylidene]amino]ethoxy]ethoxy]ethoxy]ethylimino]-1,4-dihydroxybutylidene]amino]-3-[2-(1H-indol-3-yl)ethoxy]phenyl]-hydroxymethylidene]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[[4-[[4-[2-[2-[2-[2-[[4-[4-[N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl]-2-[2-(1H-indol-3-yl)ethoxy]phenyl]imino-1,4-dihydroxybutylidene]amino]ethoxy]ethoxy]ethoxy]ethylimino]-1,4-dihydroxybutylidene]amino]-3-[2-(1H-indol-3-yl)ethoxy]phenyl]-hydroxymethylidene]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)/N=C(\O)c1ccc(/N=C(\O)CC/C(O)=N/CCOCCOCCOCC/N=C(\O)CC/C(O)=N/c2ccc(/C(O)=N/[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2OCCc2c[nH]c3ccccc23)c(OCCc2c[nH]c3ccccc23)c1.

What is the InChIKey of (2S)-2-[[[4-[[4-[2-[2-[2-[2-[[4-[4-[N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl]-2-[2-(1H-indol-3-yl)ethoxy]phenyl]imino-1,4-dihydroxybutylidene]amino]ethoxy]ethoxy]ethoxy]ethylimino]-1,4-dihydroxybutylidene]amino]-3-[2-(1H-indol-3-yl)ethoxy]phenyl]-hydroxymethylidene]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is HJCSAMXZVBIXAC-TVHLTLAGSA-N. The full InChI is InChI=1S/C72H76N10O15/c83-65(21-23-67(85)79-59-19-17-45(39-63(59)96-29-25-47-41-75-55-13-5-1-9-51(47)55)69(87)81-61(71(89)90)37-49-43-77-57-15-7-3-11-53(49)57)73-27-31-93-33-35-95-36-34-94-32-28-74-66(84)22-24-68(86)80-60-20-18-46(40-64(60)97-30-26-48-42-76-56-14-6-2-10-52(48)56)70(88)82-62(72(91)92)38-50-44-78-58-16-8-4-12-54(50)58/h1-20,39-44,61-62,75-78H,21-38H2,(H,73,83)(H,74,84)(H,79,85)(H,80,86)(H,81,87)(H,82,88)(H,89,90)(H,91,92)/t61-,62-/m0/s1.

What are the key properties of (2S)-2-[[[4-[[4-[2-[2-[2-[2-[[4-[4-[N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl]-2-[2-(1H-indol-3-yl)ethoxy]phenyl]imino-1,4-dihydroxybutylidene]amino]ethoxy]ethoxy]ethoxy]ethylimino]-1,4-dihydroxybutylidene]amino]-3-[2-(1H-indol-3-yl)ethoxy]phenyl]-hydroxymethylidene]amino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[[4-[[4-[2-[2-[2-[2-[[4-[4-[N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl]-2-[2-(1H-indol-3-yl)ethoxy]phenyl]imino-1,4-dihydroxybutylidene]amino]ethoxy]ethoxy]ethoxy]ethylimino]-1,4-dihydroxybutylidene]amino]-3-[2-(1H-indol-3-yl)ethoxy]phenyl]-hydroxymethylidene]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 1321.45 g/mol, XLogP of 12.26, 38 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[4-[[4-[2-[2-[2-[2-[[4-[4-[N-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl]-2-[2-(1H-indol-3-yl)ethoxy]phenyl]imino-1,4-dihydroxybutylidene]amino]ethoxy]ethoxy]ethoxy]ethylimino]-1,4-dihydroxybutylidene]amino]-3-[2-(1H-indol-3-yl)ethoxy]phenyl]-hydroxymethylidene]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 132547207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).