6-[[3-[5-[[4-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C65H73ClN10O17S — CID 118643122

About 6-[[3-[5-[[4-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[[3-[5-[[4-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 118643122) has the molecular formula C65H73ClN10O17S and a molecular weight of 1333.87 g/mol. Its IUPAC name is 6-[[3-[5-[[4-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[3-[5-[[4-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 118643122
• Molecular Formula: C65H73ClN10O17S
• Molecular Weight: 1333.87 g/mol
• Exact Mass: 1332.46
• IUPAC Name: 6-[[3-[5-[[4-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CSC1CC(=O)N(CCCCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)Nc3ccc(C(=O)Nc4ccc5[nH]c(C(=O)N6CC(CCl)c7c6cc(OC6OC(C(=O)O)C(O)C(O)C6O)c6ccccc76)cc5c4)cc3)cc2)C(C)C)C1=O
• InChI: InChI=1S/C65H73ClN10O17S/c1-33(2)52(74-49(77)13-5-4-8-25-75-50(78)29-48(94-3)61(75)86)59(84)73-44(12-9-24-68-64(67)89)58(83)69-38-18-14-34(15-19-38)32-91-65(90)71-39-20-16-35(17-21-39)57(82)70-40-22-23-43-36(26-40)27-45(72-43)60(85)76-31-37(30-66)51-42-11-7-6-10-41(42)47(28-46(51)76)92-63-55(81)53(79)54(80)56(93-63)62(87)88/h6-7,10-11,14-23,26-28,33,37,44,48,52-56,63,72,79-81H,4-5,8-9,12-13,24-25,29-32H2,1-3H3,(H,69,83)(H,70,82)(H,71,90)(H,73,84)(H,74,77)(H,87,88)(H3,67,68,89)
• InChIKey: PNAWUXVFNWAFRQ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 399.78 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1333.87
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

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 6-[[3-[5-[[4-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[[3-[5-[[4-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 118643122) is 6-[[3-[5-[[4-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[[3-[5-[[4-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[[3-[5-[[4-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CSC1CC(=O)N(CCCCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)Nc3ccc(C(=O)Nc4ccc5[nH]c(C(=O)N6CC(CCl)c7c6cc(OC6OC(C(=O)O)C(O)C(O)C6O)c6ccccc76)cc5c4)cc3)cc2)C(C)C)C1=O.

What is the InChIKey of 6-[[3-[5-[[4-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is PNAWUXVFNWAFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H73ClN10O17S/c1-33(2)52(74-49(77)13-5-4-8-25-75-50(78)29-48(94-3)61(75)86)59(84)73-44(12-9-24-68-64(67)89)58(83)69-38-18-14-34(15-19-38)32-91-65(90)71-39-20-16-35(17-21-39)57(82)70-40-22-23-43-36(26-40)27-45(72-43)60(85)76-31-37(30-66)51-42-11-7-6-10-41(42)47(28-46(51)76)92-63-55(81)53(79)54(80)56(93-63)62(87)88/h6-7,10-11,14-23,26-28,33,37,44,48,52-56,63,72,79-81H,4-5,8-9,12-13,24-25,29-32H2,1-3H3,(H,69,83)(H,70,82)(H,71,90)(H,73,84)(H,74,77)(H,87,88)(H3,67,68,89).

What are the key properties of 6-[[3-[5-[[4-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[[3-[5-[[4-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1333.87 g/mol, XLogP of 5.64, 27 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[5-[[4-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 118643122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).