[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-11-amino-12-[amino-[2-[2-[2-[2-[3-(2,2-dimethylpropylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate

C102H136ClN17O24 — CID 170047186

About [(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-11-amino-12-[amino-[2-[2-[2-[2-[3-(2,2-dimethylpropylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate

[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-11-amino-12-[amino-[2-[2-[2-[2-[3-(2,2-dimethylpropylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate (PubChem CID 170047186) has the molecular formula C102H136ClN17O24 and a molecular weight of 2019.76 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-11-amino-12-[amino-[2-[2-[2-[2-[3-(2,2-dimethylpropylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate.

Molecular Properties

• Compound Name: [(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-11-amino-12-[amino-[2-[2-[2-[2-[3-(2,2-dimethylpropylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate
• PubChem CID: 170047186
• Molecular Formula: C102H136ClN17O24
• Molecular Weight: 2019.76 g/mol
• Exact Mass: 2017.96
• IUPAC Name: [(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-11-amino-12-[amino-[2-[2-[2-[2-[3-(2,2-dimethylpropylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]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@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N4Cc5ccccc5/C(N)=C(/N(N)CCOCCOCCOCCOCCC(=O)NCC(C)(C)C)c5ccccc54)C(C)C)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cn2cc(NC(=O)c3ccc(O)cc3)ccc2n1
• InChI: InChI=1S/C102H136ClN17O24/c1-68(2)93(114-88(125)34-43-135-49-53-140-56-58-141-54-50-136-44-36-107-86(123)31-32-89(126)118-62-72-15-8-9-16-77(72)92(104)94(78-17-10-11-20-82(78)118)120(106)40-46-138-51-55-142-59-57-139-52-48-134-42-33-87(124)109-67-102(4,5)6)97(129)113-80(19-13-35-108-99(105)131)96(128)110-74-25-21-70(22-26-74)66-143-100(132)115(7)37-38-116(39-45-137-47-41-121)101(133)144-84-60-83-91(90-69(3)14-12-18-79(84)90)73(61-103)63-119(83)98(130)81-65-117-64-75(27-30-85(117)112-81)111-95(127)71-23-28-76(122)29-24-71/h8-12,14-18,20-30,60,64-65,68,73,80,93,121-122H,13,19,31-59,61-63,66-67,104,106H2,1-7H3,(H,107,123)(H,109,124)(H,110,128)(H,111,127)(H,113,129)(H,114,125)(H3,105,108,131)/b94-92-/t73-,80+,93+/m1/s1
• InChIKey: XXDRWFZJYXNMLW-RWXBGDCASA-N
• XLogP: 8.31
• TPSA: 525.53 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 60
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2019.76
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-11-amino-12-[amino-[2-[2-[2-[2-[3-(2,2-dimethylpropylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The IUPAC name of [(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-11-amino-12-[amino-[2-[2-[2-[2-[3-(2,2-dimethylpropylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate (CID 170047186) is [(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-11-amino-12-[amino-[2-[2-[2-[2-[3-(2,2-dimethylpropylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate.

What is the SMILES notation for [(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-11-amino-12-[amino-[2-[2-[2-[2-[3-(2,2-dimethylpropylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The canonical SMILES for [(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-11-amino-12-[amino-[2-[2-[2-[2-[3-(2,2-dimethylpropylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]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@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N4Cc5ccccc5/C(N)=C(/N(N)CCOCCOCCOCCOCCC(=O)NCC(C)(C)C)c5ccccc54)C(C)C)cc3)cc3c(c12)[C@H](CCl)CN3C(=O)c1cn2cc(NC(=O)c3ccc(O)cc3)ccc2n1.

What is the InChIKey of [(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-11-amino-12-[amino-[2-[2-[2-[2-[3-(2,2-dimethylpropylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

The InChIKey is XXDRWFZJYXNMLW-RWXBGDCASA-N. The full InChI is InChI=1S/C102H136ClN17O24/c1-68(2)93(114-88(125)34-43-135-49-53-140-56-58-141-54-50-136-44-36-107-86(123)31-32-89(126)118-62-72-15-8-9-16-77(72)92(104)94(78-17-10-11-20-82(78)118)120(106)40-46-138-51-55-142-59-57-139-52-48-134-42-33-87(124)109-67-102(4,5)6)97(129)113-80(19-13-35-108-99(105)131)96(128)110-74-25-21-70(22-26-74)66-143-100(132)115(7)37-38-116(39-45-137-47-41-121)101(133)144-84-60-83-91(90-69(3)14-12-18-79(84)90)73(61-103)63-119(83)98(130)81-65-117-64-75(27-30-85(117)112-81)111-95(127)71-23-28-76(122)29-24-71/h8-12,14-18,20-30,60,64-65,68,73,80,93,121-122H,13,19,31-59,61-63,66-67,104,106H2,1-7H3,(H,107,123)(H,109,124)(H,110,128)(H,111,127)(H,113,129)(H,114,125)(H3,105,108,131)/b94-92-/t73-,80+,93+/m1/s1.

What are the key properties of [(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-11-amino-12-[amino-[2-[2-[2-[2-[3-(2,2-dimethylpropylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate?

[(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-11-amino-12-[amino-[2-[2-[2-[2-[3-(2,2-dimethylpropylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate has a molecular weight of 2019.76 g/mol, XLogP of 8.31, 60 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(chloromethyl)-3-[6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[4-[(11Z)-11-amino-12-[amino-[2-[2-[2-[2-[3-(2,2-dimethylpropylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-[2-(2-hydroxyethoxy)ethyl]carbamate is sourced from PubChem (CID 170047186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).