[(1S)-3-[5-[[4-[[(2S)-2-[[(2S)-4-amino-2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]pent-4-enoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

C56H62ClN11O10 — CID 89256813

About [(1S)-3-[5-[[4-[[(2S)-2-[[(2S)-4-amino-2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]pent-4-enoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate

[(1S)-3-[5-[[4-[[(2S)-2-[[(2S)-4-amino-2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]pent-4-enoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 89256813) has the molecular formula C56H62ClN11O10 and a molecular weight of 1084.63 g/mol. Its IUPAC name is [(1S)-3-[5-[[4-[[(2S)-2-[[(2S)-4-amino-2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]pent-4-enoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(1S)-3-[5-[[4-[[(2S)-2-[[(2S)-4-amino-2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]pent-4-enoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 89256813
• Molecular Formula: C56H62ClN11O10
• Molecular Weight: 1084.63 g/mol
• Exact Mass: 1083.44
• IUPAC Name: [(1S)-3-[5-[[4-[[(2S)-2-[[(2S)-4-amino-2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]pent-4-enoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
• SMILES: C=C(N)C[C@H](NC(=O)CNC(=O)CCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1
• InChI: InChI=1S/C56H62ClN11O10/c1-32(2)24-42(64-54(75)43(25-33(3)58)63-48(70)30-59-47(69)10-7-19-67-49(71)17-18-50(67)72)53(74)60-37-13-11-34(12-14-37)52(73)61-38-15-16-41-35(26-38)27-44(62-41)55(76)68-31-36(29-57)51-40-9-6-5-8-39(40)46(28-45(51)68)78-56(77)66-22-20-65(4)21-23-66/h5-6,8-9,11-18,26-28,32,36,42-43,62H,3,7,10,19-25,29-31,58H2,1-2,4H3,(H,59,69)(H,60,74)(H,61,73)(H,63,70)(H,64,75)/t36-,42+,43+/m1/s1
• InChIKey: QNUPCGMHAXEETE-LQKCNXROSA-N
• XLogP: 4.94
• TPSA: 277.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.63
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-[[4-[[(2S)-2-[[(2S)-4-amino-2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]pent-4-enoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The IUPAC name of [(1S)-3-[5-[[4-[[(2S)-2-[[(2S)-4-amino-2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]pent-4-enoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate (CID 89256813) is [(1S)-3-[5-[[4-[[(2S)-2-[[(2S)-4-amino-2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]pent-4-enoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-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-[[4-[[(2S)-2-[[(2S)-4-amino-2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]pent-4-enoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [(1S)-3-[5-[[4-[[(2S)-2-[[(2S)-4-amino-2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]pent-4-enoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is C=C(N)C[C@H](NC(=O)CNC(=O)CCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1.

What is the InChIKey of [(1S)-3-[5-[[4-[[(2S)-2-[[(2S)-4-amino-2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]pent-4-enoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

The InChIKey is QNUPCGMHAXEETE-LQKCNXROSA-N. The full InChI is InChI=1S/C56H62ClN11O10/c1-32(2)24-42(64-54(75)43(25-33(3)58)63-48(70)30-59-47(69)10-7-19-67-49(71)17-18-50(67)72)53(74)60-37-13-11-34(12-14-37)52(73)61-38-15-16-41-35(26-38)27-44(62-41)55(76)68-31-36(29-57)51-40-9-6-5-8-39(40)46(28-45(51)68)78-56(77)66-22-20-65(4)21-23-66/h5-6,8-9,11-18,26-28,32,36,42-43,62H,3,7,10,19-25,29-31,58H2,1-2,4H3,(H,59,69)(H,60,74)(H,61,73)(H,63,70)(H,64,75)/t36-,42+,43+/m1/s1.

What are the key properties of [(1S)-3-[5-[[4-[[(2S)-2-[[(2S)-4-amino-2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]pent-4-enoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate?

[(1S)-3-[5-[[4-[[(2S)-2-[[(2S)-4-amino-2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]pent-4-enoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 1084.63 g/mol, XLogP of 4.94, 20 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-3-[5-[[4-[[(2S)-2-[[(2S)-4-amino-2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]pent-4-enoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 89256813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).