[3-[5-[[4-[[2-[[(3S)-6-(carbamoylamino)-3-[2-[5-(2-hydroxy-5-oxopyrazol-1-yl)pent-1-en-2-ylamino]ethylamino]hex-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propylurea

C58H76ClN15O9 — CID 143689628

About [3-[5-[[4-[[2-[[(3S)-6-(carbamoylamino)-3-[2-[5-(2-hydroxy-5-oxopyrazol-1-yl)pent-1-en-2-ylamino]ethylamino]hex-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propylurea

[3-[5-[[4-[[2-[[(3S)-6-(carbamoylamino)-3-[2-[5-(2-hydroxy-5-oxopyrazol-1-yl)pent-1-en-2-ylamino]ethylamino]hex-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propylurea (PubChem CID 143689628) has the molecular formula C58H76ClN15O9 and a molecular weight of 1162.79 g/mol. Its IUPAC name is [3-[5-[[4-[[2-[[(3S)-6-(carbamoylamino)-3-[2-[5-(2-hydroxy-5-oxopyrazol-1-yl)pent-1-en-2-ylamino]ethylamino]hex-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propylurea.

Molecular Properties

• Compound Name: [3-[5-[[4-[[2-[[(3S)-6-(carbamoylamino)-3-[2-[5-(2-hydroxy-5-oxopyrazol-1-yl)pent-1-en-2-ylamino]ethylamino]hex-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propylurea
• PubChem CID: 143689628
• Molecular Formula: C58H76ClN15O9
• Molecular Weight: 1162.79 g/mol
• Exact Mass: 1161.56
• IUPAC Name: [3-[5-[[4-[[2-[[(3S)-6-(carbamoylamino)-3-[2-[5-(2-hydroxy-5-oxopyrazol-1-yl)pent-1-en-2-ylamino]ethylamino]hex-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propylurea
• SMILES: C=C(CCCn1c(=O)ccn1O)NCCN[C@@H](CCCNC(N)=O)C(=C)NCC(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4CCc5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1.CCCNC(N)=O.CCl
• InChI: InChI=1S/C53H63N13O8.C4H10N2O.CH3Cl/c1-34(8-7-23-65-49(68)19-25-66(65)73)55-21-22-56-43(11-6-20-57-52(54)71)35(2)58-33-48(67)59-38-14-12-36(13-15-38)50(69)60-39-16-17-44-37(30-39)31-45(61-44)51(70)64-24-18-41-40-9-4-5-10-42(40)47(32-46(41)64)74-53(72)63-28-26-62(3)27-29-63;1-2-3-6-4(5)7;1-2/h4-5,9-10,12-17,19,25,30-32,43,55-56,58,61,73H,1-2,6-8,11,18,20-24,26-29,33H2,3H3,(H,59,67)(H,60,69)(H3,54,57,71);2-3H2,1H3,(H3,5,6,7);1H3/t43-;;/m0../s1
• InChIKey: AKSXBJMKBIFBOG-KRFCICRISA-N
• XLogP: 5.67
• TPSA: 320.57 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1162.79
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[5-[[4-[[2-[[(3S)-6-(carbamoylamino)-3-[2-[5-(2-hydroxy-5-oxopyrazol-1-yl)pent-1-en-2-ylamino]ethylamino]hex-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propylurea?

The IUPAC name of [3-[5-[[4-[[2-[[(3S)-6-(carbamoylamino)-3-[2-[5-(2-hydroxy-5-oxopyrazol-1-yl)pent-1-en-2-ylamino]ethylamino]hex-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propylurea (CID 143689628) is [3-[5-[[4-[[2-[[(3S)-6-(carbamoylamino)-3-[2-[5-(2-hydroxy-5-oxopyrazol-1-yl)pent-1-en-2-ylamino]ethylamino]hex-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propylurea.

What is the SMILES notation for [3-[5-[[4-[[2-[[(3S)-6-(carbamoylamino)-3-[2-[5-(2-hydroxy-5-oxopyrazol-1-yl)pent-1-en-2-ylamino]ethylamino]hex-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propylurea?

The canonical SMILES for [3-[5-[[4-[[2-[[(3S)-6-(carbamoylamino)-3-[2-[5-(2-hydroxy-5-oxopyrazol-1-yl)pent-1-en-2-ylamino]ethylamino]hex-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propylurea is C=C(CCCn1c(=O)ccn1O)NCCN[C@@H](CCCNC(N)=O)C(=C)NCC(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4CCc5c4cc(OC(=O)N4CCN(C)CC4)c4ccccc54)cc3c2)cc1.CCCNC(N)=O.CCl.

What is the InChIKey of [3-[5-[[4-[[2-[[(3S)-6-(carbamoylamino)-3-[2-[5-(2-hydroxy-5-oxopyrazol-1-yl)pent-1-en-2-ylamino]ethylamino]hex-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propylurea?

The InChIKey is AKSXBJMKBIFBOG-KRFCICRISA-N. The full InChI is InChI=1S/C53H63N13O8.C4H10N2O.CH3Cl/c1-34(8-7-23-65-49(68)19-25-66(65)73)55-21-22-56-43(11-6-20-57-52(54)71)35(2)58-33-48(67)59-38-14-12-36(13-15-38)50(69)60-39-16-17-44-37(30-39)31-45(61-44)51(70)64-24-18-41-40-9-4-5-10-42(40)47(32-46(41)64)74-53(72)63-28-26-62(3)27-29-63;1-2-3-6-4(5)7;1-2/h4-5,9-10,12-17,19,25,30-32,43,55-56,58,61,73H,1-2,6-8,11,18,20-24,26-29,33H2,3H3,(H,59,67)(H,60,69)(H3,54,57,71);2-3H2,1H3,(H3,5,6,7);1H3/t43-;;/m0../s1.

What are the key properties of [3-[5-[[4-[[2-[[(3S)-6-(carbamoylamino)-3-[2-[5-(2-hydroxy-5-oxopyrazol-1-yl)pent-1-en-2-ylamino]ethylamino]hex-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propylurea?

[3-[5-[[4-[[2-[[(3S)-6-(carbamoylamino)-3-[2-[5-(2-hydroxy-5-oxopyrazol-1-yl)pent-1-en-2-ylamino]ethylamino]hex-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propylurea has a molecular weight of 1162.79 g/mol, XLogP of 5.67, 24 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[[4-[[2-[[(3S)-6-(carbamoylamino)-3-[2-[5-(2-hydroxy-5-oxopyrazol-1-yl)pent-1-en-2-ylamino]ethylamino]hex-1-en-2-yl]amino]acetyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate;chloromethane;propylurea is sourced from PubChem (CID 143689628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).