[(1S)-1-(chloromethyl)-3-[6-[2-(4-hydroxyphenyl)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate

C67H78ClN11O17 — CID 170009689

About [(1S)-1-(chloromethyl)-3-[6-[2-(4-hydroxyphenyl)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate

[(1S)-1-(chloromethyl)-3-[6-[2-(4-hydroxyphenyl)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate (PubChem CID 170009689) has the molecular formula C67H78ClN11O17 and a molecular weight of 1344.87 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-3-[6-[2-(4-hydroxyphenyl)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate.

Molecular Properties

• Compound Name: [(1S)-1-(chloromethyl)-3-[6-[2-(4-hydroxyphenyl)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
• PubChem CID: 170009689
• Molecular Formula: C67H78ClN11O17
• Molecular Weight: 1344.87 g/mol
• Exact Mass: 1343.53
• IUPAC Name: [(1S)-1-(chloromethyl)-3-[6-[2-(4-hydroxyphenyl)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
• SMILES: Cc1cccc2c(OC(=O)N(CCOCCO)CCN(C)C(=O)OCc3ccc(NC(=O)C[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCCOCCN4C(=O)C=CC4=O)C(C)C)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cn2cc(CC(=O)c3ccc(O)cc3)ccc2n1
• InChI: InChI=1S/C67H78ClN11O17/c1-41(2)61(74-65(89)94-32-31-93-29-26-78-57(84)20-21-58(78)85)62(86)72-48(8-6-22-70-64(69)88)34-56(83)71-47-15-10-43(11-16-47)40-95-66(90)75(4)23-24-76(25-28-92-30-27-80)67(91)96-54-35-52-60(59-42(3)7-5-9-50(54)59)46(36-68)38-79(52)63(87)51-39-77-37-44(12-19-55(77)73-51)33-53(82)45-13-17-49(81)18-14-45/h5,7,9-21,35,37,39,41,46,48,61,80-81H,6,8,22-34,36,38,40H2,1-4H3,(H,71,83)(H,72,86)(H,74,89)(H3,69,70,88)/t46-,48+,61+/m1/s1
• InChIKey: UDLFHLBZNAZMLV-URHTZXLISA-N
• XLogP: 5.94
• TPSA: 361.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1344.87
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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 [(1S)-1-(chloromethyl)-3-[6-[2-(4-hydroxyphenyl)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The IUPAC name of [(1S)-1-(chloromethyl)-3-[6-[2-(4-hydroxyphenyl)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate (CID 170009689) is [(1S)-1-(chloromethyl)-3-[6-[2-(4-hydroxyphenyl)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate.

What is the SMILES notation for [(1S)-1-(chloromethyl)-3-[6-[2-(4-hydroxyphenyl)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The canonical SMILES for [(1S)-1-(chloromethyl)-3-[6-[2-(4-hydroxyphenyl)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate is Cc1cccc2c(OC(=O)N(CCOCCO)CCN(C)C(=O)OCc3ccc(NC(=O)C[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCCOCCN4C(=O)C=CC4=O)C(C)C)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cn2cc(CC(=O)c3ccc(O)cc3)ccc2n1.

What is the InChIKey of [(1S)-1-(chloromethyl)-3-[6-[2-(4-hydroxyphenyl)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The InChIKey is UDLFHLBZNAZMLV-URHTZXLISA-N. The full InChI is InChI=1S/C67H78ClN11O17/c1-41(2)61(74-65(89)94-32-31-93-29-26-78-57(84)20-21-58(78)85)62(86)72-48(8-6-22-70-64(69)88)34-56(83)71-47-15-10-43(11-16-47)40-95-66(90)75(4)23-24-76(25-28-92-30-27-80)67(91)96-54-35-52-60(59-42(3)7-5-9-50(54)59)46(36-68)38-79(52)63(87)51-39-77-37-44(12-19-55(77)73-51)33-53(82)45-13-17-49(81)18-14-45/h5,7,9-21,35,37,39,41,46,48,61,80-81H,6,8,22-34,36,38,40H2,1-4H3,(H,71,83)(H,72,86)(H,74,89)(H3,69,70,88)/t46-,48+,61+/m1/s1.

What are the key properties of [(1S)-1-(chloromethyl)-3-[6-[2-(4-hydroxyphenyl)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

[(1S)-1-(chloromethyl)-3-[6-[2-(4-hydroxyphenyl)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate has a molecular weight of 1344.87 g/mol, XLogP of 5.94, 33 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(chloromethyl)-3-[6-[2-(4-hydroxyphenyl)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate is sourced from PubChem (CID 170009689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).