[(1S)-3-[5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-(carbamoylamino)propyl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]pentanoyl]amino]-2-oxohexyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

C60H70ClN11O11 — CID 58480696

About [(1S)-3-[5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-(carbamoylamino)propyl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]pentanoyl]amino]-2-oxohexyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

[(1S)-3-[5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-(carbamoylamino)propyl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]pentanoyl]amino]-2-oxohexyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 58480696) has the molecular formula C60H70ClN11O11 and a molecular weight of 1156.74 g/mol. Its IUPAC name is [(1S)-3-[5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-(carbamoylamino)propyl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]pentanoyl]amino]-2-oxohexyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(1S)-3-[5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-(carbamoylamino)propyl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]pentanoyl]amino]-2-oxohexyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 58480696
• Molecular Formula: C60H70ClN11O11
• Molecular Weight: 1156.74 g/mol
• Exact Mass: 1155.49
• IUPAC Name: [(1S)-3-[5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-(carbamoylamino)propyl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]pentanoyl]amino]-2-oxohexyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• SMILES: CN1CCN(C(=O)Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)c2cc3cc(CC(=O)c4ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)C(CCCNC(N)=O)CCCNC(=O)CCCN5C(=O)C=CC5=O)cc4)ccc3[nH]2)CC1
• InChI: InChI=1S/C60H70ClN11O11/c1-69-26-28-70(29-27-69)60(82)83-51-34-48-55(44-11-3-2-10-43(44)51)42(35-61)36-72(48)57(79)47-33-41-30-38(16-19-45(41)67-47)32-49(73)39-17-14-37(15-18-39)31-50(74)46(12-6-24-66-59(63)81)68-56(78)40(9-5-23-65-58(62)80)8-4-22-64-52(75)13-7-25-71-53(76)20-21-54(71)77/h2-3,10-11,14-21,30,33-34,40,42,46,67H,4-9,12-13,22-29,31-32,35-36H2,1H3,(H,64,75)(H,68,78)(H3,62,65,80)(H3,63,66,81)/t40?,42-,46+/m1/s1
• InChIKey: DYBBBSFQXTTYOA-OTSILDDVSA-N
• XLogP: 5.19
• TPSA: 308.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1156.74
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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)-3-[5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-(carbamoylamino)propyl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]pentanoyl]amino]-2-oxohexyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The IUPAC name of [(1S)-3-[5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-(carbamoylamino)propyl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]pentanoyl]amino]-2-oxohexyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (CID 58480696) is [(1S)-3-[5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-(carbamoylamino)propyl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]pentanoyl]amino]-2-oxohexyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for [(1S)-3-[5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-(carbamoylamino)propyl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]pentanoyl]amino]-2-oxohexyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [(1S)-3-[5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-(carbamoylamino)propyl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]pentanoyl]amino]-2-oxohexyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)c2cc3cc(CC(=O)c4ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)C(CCCNC(N)=O)CCCNC(=O)CCCN5C(=O)C=CC5=O)cc4)ccc3[nH]2)CC1.

What is the InChIKey of [(1S)-3-[5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-(carbamoylamino)propyl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]pentanoyl]amino]-2-oxohexyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The InChIKey is DYBBBSFQXTTYOA-OTSILDDVSA-N. The full InChI is InChI=1S/C60H70ClN11O11/c1-69-26-28-70(29-27-69)60(82)83-51-34-48-55(44-11-3-2-10-43(44)51)42(35-61)36-72(48)57(79)47-33-41-30-38(16-19-45(41)67-47)32-49(73)39-17-14-37(15-18-39)31-50(74)46(12-6-24-66-59(63)81)68-56(78)40(9-5-23-65-58(62)80)8-4-22-64-52(75)13-7-25-71-53(76)20-21-54(71)77/h2-3,10-11,14-21,30,33-34,40,42,46,67H,4-9,12-13,22-29,31-32,35-36H2,1H3,(H,64,75)(H,68,78)(H3,62,65,80)(H3,63,66,81)/t40?,42-,46+/m1/s1.

What are the key properties of [(1S)-3-[5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-(carbamoylamino)propyl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]pentanoyl]amino]-2-oxohexyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

[(1S)-3-[5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-(carbamoylamino)propyl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]pentanoyl]amino]-2-oxohexyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 1156.74 g/mol, XLogP of 5.19, 27 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-3-[5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-(carbamoylamino)propyl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]pentanoyl]amino]-2-oxohexyl]phenyl]-2-oxoethyl]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 58480696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).