[3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propane

C56H69ClN12O10 — CID 143797533

About [3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propane

[3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propane (PubChem CID 143797533) has the molecular formula C56H69ClN12O10 and a molecular weight of 1105.69 g/mol. Its IUPAC name is [3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propane.

Molecular Properties

• Compound Name: [3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propane
• PubChem CID: 143797533
• Molecular Formula: C56H69ClN12O10
• Molecular Weight: 1105.69 g/mol
• Exact Mass: 1104.49
• IUPAC Name: [3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propane
• SMILES: CCC.CCl.CN1CCN(C(=O)Oc2cc3c(c4ccccc24)CCN3C(=O)c2cc3cc(NC(=O)c4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)CNCCNC(=O)CCCN5C(=O)C=CC5=O)cc4)ccc3[nH]2)CC1
• InChI: InChI=1S/C52H58N12O10.C3H8.CH3Cl/c1-61-24-26-62(27-25-61)52(73)74-43-30-42-37(36-6-2-3-7-38(36)43)18-23-63(42)50(71)41-29-33-28-35(14-15-39(33)59-41)58-48(69)32-10-12-34(13-11-32)57-49(70)40(8-4-19-56-51(53)72)60-45(66)31-54-20-21-55-44(65)9-5-22-64-46(67)16-17-47(64)68;1-3-2;1-2/h2-3,6-7,10-17,28-30,40,54,59H,4-5,8-9,18-27,31H2,1H3,(H,55,65)(H,57,70)(H,58,69)(H,60,66)(H3,53,56,72);3H2,1-2H3;1H3/t40-;;/m0../s1
• InChIKey: GLMZRRSBYVZPGF-ZXYSCAFTSA-N
• XLogP: 5.08
• TPSA: 289.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1105.69
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	8
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 [3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propane?

The IUPAC name of [3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propane (CID 143797533) is [3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propane.

What is the SMILES notation for [3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propane?

The canonical SMILES for [3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propane is CCC.CCl.CN1CCN(C(=O)Oc2cc3c(c4ccccc24)CCN3C(=O)c2cc3cc(NC(=O)c4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)CNCCNC(=O)CCCN5C(=O)C=CC5=O)cc4)ccc3[nH]2)CC1.

What is the InChIKey of [3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propane?

The InChIKey is GLMZRRSBYVZPGF-ZXYSCAFTSA-N. The full InChI is InChI=1S/C52H58N12O10.C3H8.CH3Cl/c1-61-24-26-62(27-25-61)52(73)74-43-30-42-37(36-6-2-3-7-38(36)43)18-23-63(42)50(71)41-29-33-28-35(14-15-39(33)59-41)58-48(69)32-10-12-34(13-11-32)57-49(70)40(8-4-19-56-51(53)72)60-45(66)31-54-20-21-55-44(65)9-5-22-64-46(67)16-17-47(64)68;1-3-2;1-2/h2-3,6-7,10-17,28-30,40,54,59H,4-5,8-9,18-27,31H2,1H3,(H,55,65)(H,57,70)(H,58,69)(H,60,66)(H3,53,56,72);3H2,1-2H3;1H3/t40-;;/m0../s1.

What are the key properties of [3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propane?

[3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propane has a molecular weight of 1105.69 g/mol, XLogP of 5.08, 20 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]acetyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propane is sourced from PubChem (CID 143797533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).