[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-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate

C124H142Cl2N20O27 — CID 158106063

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-(2,5-dioxopyrrol-1-yl)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;[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-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate (PubChem CID 158106063) has the molecular formula C124H142Cl2N20O27 and a molecular weight of 2415.52 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;[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-(2,5-dioxopyrrol-1-yl)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;[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-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate
• PubChem CID: 158106063
• Molecular Formula: C124H142Cl2N20O27
• Molecular Weight: 2415.52 g/mol
• Exact Mass: 2412.97
• 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;[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-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate
• SMILES: Cc1cccc2c(OC(=O)N(CCOCCOCCN3C(=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.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.C61H69ClN10O13/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;1-37(2)55(67(5)6)58(78)63-39(4)56(76)64-43-15-11-40(12-16-43)36-84-60(80)68(7)23-24-69(25-27-82-29-30-83-28-26-71-51(74)21-22-52(71)75)61(81)85-49-31-48-54(53-38(3)9-8-10-46(49)53)42(32-62)33-72(48)59(79)47-35-70-34-44(17-20-50(70)66-47)65-57(77)41-13-18-45(73)19-14-41/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);8-22,31,34-35,37,39,42,55,73H,23-30,32-33,36H2,1-7H3,(H,63,78)(H,64,76)(H,65,77)/t41-,44+,57-;39-,42+,55-/m00/s1
• InChIKey: FPVPGNWQNKICHA-CBGNSLQLSA-N
• XLogP: 13.60
• TPSA: 535.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 53
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2415.52
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

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;[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-(2,5-dioxopyrrol-1-yl)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;[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-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate (CID 158106063) 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;[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-(2,5-dioxopyrrol-1-yl)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;[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-(2,5-dioxopyrrol-1-yl)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;[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-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate is Cc1cccc2c(OC(=O)N(CCOCCOCCN3C(=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.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;[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-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate?

The InChIKey is FPVPGNWQNKICHA-CBGNSLQLSA-N. The full InChI is InChI=1S/C63H73ClN10O14.C61H69ClN10O13/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;1-37(2)55(67(5)6)58(78)63-39(4)56(76)64-43-15-11-40(12-16-43)36-84-60(80)68(7)23-24-69(25-27-82-29-30-83-28-26-71-51(74)21-22-52(71)75)61(81)85-49-31-48-54(53-38(3)9-8-10-46(49)53)42(32-62)33-72(48)59(79)47-35-70-34-44(17-20-50(70)66-47)65-57(77)41-13-18-45(73)19-14-41/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);8-22,31,34-35,37,39,42,55,73H,23-30,32-33,36H2,1-7H3,(H,63,78)(H,64,76)(H,65,77)/t41-,44+,57-;39-,42+,55-/m00/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-(2,5-dioxopyrrol-1-yl)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;[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-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 2415.52 g/mol, XLogP of 13.60, 53 rotatable bonds, 8 hydrogen bond donors, and 33 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;[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-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 158106063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).