[4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate

C63H73ClN10O14 — CID 134433213

About [4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate

[4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate (PubChem CID 134433213) has the molecular formula C63H73ClN10O14 and a molecular weight of 1229.79 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate
• PubChem CID: 134433213
• Molecular Formula: C63H73ClN10O14
• Molecular Weight: 1229.79 g/mol
• Exact Mass: 1228.50
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate
• SMILES: Cc1cccc2c(OC(=O)N(CCOCCOCCOCCN3C(=O)C=CC3=O)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cn2cc(NC(=O)c3ccc(O)cc3)ccc2n1
• InChI: InChI=1S/C63H73ClN10O14/c1-39(2)57(69(5)6)60(80)65-41(4)58(78)66-45-15-11-42(12-16-45)38-87-62(82)70(7)23-24-71(25-27-84-29-31-86-32-30-85-28-26-73-53(76)21-22-54(73)77)63(83)88-51-33-50-56(55-40(3)9-8-10-48(51)55)44(34-64)35-74(50)61(81)49-37-72-36-46(17-20-52(72)68-49)67-59(79)43-13-18-47(75)19-14-43/h8-22,33,36-37,39,41,44,57,75H,23-32,34-35,38H2,1-7H3,(H,65,80)(H,66,78)(H,67,79)/t41-,44+,57-/m0/s1
• InChIKey: KKYICYCIFBQNID-AYVSJMDSSA-N
• XLogP: 6.81
• TPSA: 272.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1229.79
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	4
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 [4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate (CID 134433213) is [4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate is Cc1cccc2c(OC(=O)N(CCOCCOCCOCCN3C(=O)C=CC3=O)CCN(C)C(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cn2cc(NC(=O)c3ccc(O)cc3)ccc2n1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate?

The InChIKey is KKYICYCIFBQNID-AYVSJMDSSA-N. The full InChI is InChI=1S/C63H73ClN10O14/c1-39(2)57(69(5)6)60(80)65-41(4)58(78)66-45-15-11-42(12-16-45)38-87-62(82)70(7)23-24-71(25-27-84-29-31-86-32-30-85-28-26-73-53(76)21-22-54(73)77)63(83)88-51-33-50-56(55-40(3)9-8-10-48(51)55)44(34-64)35-74(50)61(81)49-37-72-36-46(17-20-52(72)68-49)67-59(79)43-13-18-47(75)19-14-43/h8-22,33,36-37,39,41,44,57,75H,23-32,34-35,38H2,1-7H3,(H,65,80)(H,66,78)(H,67,79)/t41-,44+,57-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate?

[4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 1229.79 g/mol, XLogP of 6.81, 28 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl]oxycarbonyl-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 134433213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).