[(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate

C50H56ClN10O12P — CID 86342939

About [(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate

[(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate (PubChem CID 86342939) has the molecular formula C50H56ClN10O12P and a molecular weight of 1055.48 g/mol. Its IUPAC name is [(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
• PubChem CID: 86342939
• Molecular Formula: C50H56ClN10O12P
• Molecular Weight: 1055.48 g/mol
• Exact Mass: 1054.35
• IUPAC Name: [(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
• SMILES: CC(C)[C@H](NCCNC(=O)CCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OP(=O)(O)O)c4ccccc54)cc3c2)cc1
• InChI: InChI=1S/C50H56ClN10O12P/c1-28(2)45(54-21-20-53-41(62)10-6-22-60-42(63)17-18-43(60)64)48(67)59-37(9-5-19-55-50(52)69)47(66)56-32-13-11-29(12-14-32)46(65)57-33-15-16-36-30(23-33)24-38(58-36)49(68)61-27-31(26-51)44-35-8-4-3-7-34(35)40(25-39(44)61)73-74(70,71)72/h3-4,7-8,11-18,23-25,28,31,37,45,54,58H,5-6,9-10,19-22,26-27H2,1-2H3,(H,53,62)(H,56,66)(H,57,65)(H,59,67)(H3,52,55,69)(H2,70,71,72)/t31-,37+,45+/m1/s1
• InChIKey: CADGBYGOUOCXMF-GUDIPIDCSA-N
• XLogP: 4.34
• TPSA: 323.79 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.48
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	10
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?

The IUPAC name of [(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate (CID 86342939) is [(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate.

What is the SMILES notation for [(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?

The canonical SMILES for [(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate is CC(C)[C@H](NCCNC(=O)CCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OP(=O)(O)O)c4ccccc54)cc3c2)cc1.

What is the InChIKey of [(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?

The InChIKey is CADGBYGOUOCXMF-GUDIPIDCSA-N. The full InChI is InChI=1S/C50H56ClN10O12P/c1-28(2)45(54-21-20-53-41(62)10-6-22-60-42(63)17-18-43(60)64)48(67)59-37(9-5-19-55-50(52)69)47(66)56-32-13-11-29(12-14-32)46(65)57-33-15-16-36-30(23-33)24-38(58-36)49(68)61-27-31(26-51)44-35-8-4-3-7-34(35)40(25-39(44)61)73-74(70,71)72/h3-4,7-8,11-18,23-25,28,31,37,45,54,58H,5-6,9-10,19-22,26-27H2,1-2H3,(H,53,62)(H,56,66)(H,57,65)(H,59,67)(H3,52,55,69)(H2,70,71,72)/t31-,37+,45+/m1/s1.

What are the key properties of [(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?

[(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate has a molecular weight of 1055.48 g/mol, XLogP of 4.34, 23 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-3-[5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate is sourced from PubChem (CID 86342939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).