[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C45H63ClN10O9 — CID 118268124

About [(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 118268124) has the molecular formula C45H63ClN10O9 and a molecular weight of 923.51 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 118268124
• Molecular Formula: C45H63ClN10O9
• Molecular Weight: 923.51 g/mol
• Exact Mass: 922.45
• IUPAC Name: [(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: CC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=O)Oc2cc3c(c4ccccc24)[C@H](CCl)CN3)cc1)C(C)C
• InChI: InChI=1S/C45H63ClN10O9/c1-27(2)39(54-41(59)34(51-28(3)57)13-8-9-19-47)42(60)53-35(14-10-20-49-43(48)61)40(58)52-31-17-15-29(16-18-31)26-64-44(62)55(4)21-22-56(5)45(63)65-37-23-36-38(30(24-46)25-50-36)33-12-7-6-11-32(33)37/h6-7,11-12,15-18,23,27,30,34-35,39,50H,8-10,13-14,19-22,24-26,47H2,1-5H3,(H,51,57)(H,52,58)(H,53,60)(H,54,59)(H3,48,49,61)/t30-,34+,35+,39+/m1/s1
• InChIKey: PRRZGNHURDKCIB-RTSCPXDKSA-N
• XLogP: 3.93
• TPSA: 268.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.51
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of [(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 118268124) is [(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for [(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is CC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)CCN(C)C(=O)Oc2cc3c(c4ccccc24)[C@H](CCl)CN3)cc1)C(C)C.

What is the InChIKey of [(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is PRRZGNHURDKCIB-RTSCPXDKSA-N. The full InChI is InChI=1S/C45H63ClN10O9/c1-27(2)39(54-41(59)34(51-28(3)57)13-8-9-19-47)42(60)53-35(14-10-20-49-43(48)61)40(58)52-31-17-15-29(16-18-31)26-64-44(62)55(4)21-22-56(5)45(63)65-37-23-36-38(30(24-46)25-50-36)33-12-7-6-11-32(33)37/h6-7,11-12,15-18,23,27,30,34-35,39,50H,8-10,13-14,19-22,24-26,47H2,1-5H3,(H,51,57)(H,52,58)(H,53,60)(H,54,59)(H3,48,49,61)/t30-,34+,35+,39+/m1/s1.

What are the key properties of [(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 923.51 g/mol, XLogP of 3.93, 23 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] N-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 118268124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).