carbon dioxide;(6S)-8-[4-[2-[2-[(1S)-1-(chloromethyl)-5-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]phenyl]-6-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-7-oxooctanamide

C60H67ClN6O15 — CID 123846264

About carbon dioxide;(6S)-8-[4-[2-[2-[(1S)-1-(chloromethyl)-5-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]phenyl]-6-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-7-oxooctanamide

carbon dioxide;(6S)-8-[4-[2-[2-[(1S)-1-(chloromethyl)-5-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]phenyl]-6-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-7-oxooctanamide (PubChem CID 123846264) has the molecular formula C60H67ClN6O15 and a molecular weight of 1147.68 g/mol. Its IUPAC name is carbon dioxide;(6S)-8-[4-[2-[2-[(1S)-1-(chloromethyl)-5-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]phenyl]-6-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-7-oxooctanamide.

Molecular Properties

• Compound Name: carbon dioxide;(6S)-8-[4-[2-[2-[(1S)-1-(chloromethyl)-5-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]phenyl]-6-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-7-oxooctanamide
• PubChem CID: 123846264
• Molecular Formula: C60H67ClN6O15
• Molecular Weight: 1147.68 g/mol
• Exact Mass: 1146.44
• IUPAC Name: carbon dioxide;(6S)-8-[4-[2-[2-[(1S)-1-(chloromethyl)-5-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]phenyl]-6-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-7-oxooctanamide
• SMILES: CC(C)C(CCCNC(=O)CCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCCC(N)=O)C(=O)Cc1ccc(C(=O)Cc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OC4OC[C@@H](O)[C@H](O)[C@H]4O)c4ccccc54)cc3c2)cc1.O=C=O
• InChI: InChI=1S/C59H67ClN6O13.CO2/c1-33(2)39(11-7-23-62-51(71)14-8-24-65-52(72)21-22-53(65)73)57(76)64-43(12-5-6-13-50(61)70)47(68)26-34-15-18-36(19-16-34)46(67)27-35-17-20-42-37(25-35)28-44(63-42)58(77)66-31-38(30-60)54-41-10-4-3-9-40(41)49(29-45(54)66)79-59-56(75)55(74)48(69)32-78-59;2-1-3/h3-4,9-10,15-22,25,28-29,33,38-39,43,48,55-56,59,63,69,74-75H,5-8,11-14,23-24,26-27,30-32H2,1-2H3,(H2,61,70)(H,62,71)(H,64,76);/t38-,39?,43+,48-,55+,56-,59?;/m1./s1
• InChIKey: SIOQOLMHQJENRE-QTXWULLQSA-N
• XLogP: 4.48
• TPSA: 322.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.68
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(6S)-8-[4-[2-[2-[(1S)-1-(chloromethyl)-5-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]phenyl]-6-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-7-oxooctanamide?

The IUPAC name of carbon dioxide;(6S)-8-[4-[2-[2-[(1S)-1-(chloromethyl)-5-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]phenyl]-6-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-7-oxooctanamide (CID 123846264) is carbon dioxide;(6S)-8-[4-[2-[2-[(1S)-1-(chloromethyl)-5-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]phenyl]-6-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-7-oxooctanamide.

What is the SMILES notation for carbon dioxide;(6S)-8-[4-[2-[2-[(1S)-1-(chloromethyl)-5-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]phenyl]-6-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-7-oxooctanamide?

The canonical SMILES for carbon dioxide;(6S)-8-[4-[2-[2-[(1S)-1-(chloromethyl)-5-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]phenyl]-6-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-7-oxooctanamide is CC(C)C(CCCNC(=O)CCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCCC(N)=O)C(=O)Cc1ccc(C(=O)Cc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OC4OC[C@@H](O)[C@H](O)[C@H]4O)c4ccccc54)cc3c2)cc1.O=C=O.

What is the InChIKey of carbon dioxide;(6S)-8-[4-[2-[2-[(1S)-1-(chloromethyl)-5-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]phenyl]-6-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-7-oxooctanamide?

The InChIKey is SIOQOLMHQJENRE-QTXWULLQSA-N. The full InChI is InChI=1S/C59H67ClN6O13.CO2/c1-33(2)39(11-7-23-62-51(71)14-8-24-65-52(72)21-22-53(65)73)57(76)64-43(12-5-6-13-50(61)70)47(68)26-34-15-18-36(19-16-34)46(67)27-35-17-20-42-37(25-35)28-44(63-42)58(77)66-31-38(30-60)54-41-10-4-3-9-40(41)49(29-45(54)66)79-59-56(75)55(74)48(69)32-78-59;2-1-3/h3-4,9-10,15-22,25,28-29,33,38-39,43,48,55-56,59,63,69,74-75H,5-8,11-14,23-24,26-27,30-32H2,1-2H3,(H2,61,70)(H,62,71)(H,64,76);/t38-,39?,43+,48-,55+,56-,59?;/m1./s1.

What are the key properties of carbon dioxide;(6S)-8-[4-[2-[2-[(1S)-1-(chloromethyl)-5-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]phenyl]-6-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-7-oxooctanamide?

carbon dioxide;(6S)-8-[4-[2-[2-[(1S)-1-(chloromethyl)-5-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]phenyl]-6-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-7-oxooctanamide has a molecular weight of 1147.68 g/mol, XLogP of 4.48, 26 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;(6S)-8-[4-[2-[2-[(1S)-1-(chloromethyl)-5-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]phenyl]-6-[[(2S)-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanoyl]amino]-7-oxooctanamide is sourced from PubChem (CID 123846264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).