[(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[6-[formyl(prop-2-enoyl)amino]hexanoylamino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate

C51H59ClN7O11P — CID 89256581

IUPAC[(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[6-[formyl(prop-2-enoyl)amino]hexanoylamino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
SMILESC=CC(=O)N(C=O)CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OP(=O)(O)O)c4ccccc54)cc3c2)cc1)C(C)CC
InChIInChI=1S/C51H59ClN7O11P/c1-6-31(5)47(57-49(64)40(23-30(3)4)56-44(61)15-9-8-12-22-58(29-60)45(62)7-2)50(65)53-35-18-16-32(17-19-35)48(63)54-36-20-21-39-33(24-36)25-41(55-39)51(66)59-28-34(27-52)46-38-14-11-10-13-37(38)43(26-42(46)59)70-71(67,68)69/h7,10-11,13-14,16-21,24-26,29-31,34,40,47,55H,2,6,8-9,12,15,22-23,27-28H2,1,3-5H3,(H,53,65)(H,54,63)(H,56,61)(H,57,64)(H2,67,68,69)/t31?,34-,40+,47+/m1/s1
InChIKeyARXOIFWYIIAQHJ-NOEPTFBCSA-N
MW1012.50 g/mol
LogP7.76
Rot. Bonds23

About [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[6-[formyl(prop-2-enoyl)amino]hexanoylamino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate

[(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[6-[formyl(prop-2-enoyl)amino]hexanoylamino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate (PubChem CID 89256581) has the molecular formula C51H59ClN7O11P and a molecular weight of 1012.50 g/mol. Its IUPAC name is [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[6-[formyl(prop-2-enoyl)amino]hexanoylamino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[6-[formyl(prop-2-enoyl)amino]hexanoylamino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
PubChem CID89256581
Molecular FormulaC51H59ClN7O11P
Molecular Weight1012.50 g/mol
Exact Mass1011.37
IUPAC Name[(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[6-[formyl(prop-2-enoyl)amino]hexanoylamino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
SMILESC=CC(=O)N(C=O)CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OP(=O)(O)O)c4ccccc54)cc3c2)cc1)C(C)CC
InChIInChI=1S/C51H59ClN7O11P/c1-6-31(5)47(57-49(64)40(23-30(3)4)56-44(61)15-9-8-12-22-58(29-60)45(62)7-2)50(65)53-35-18-16-32(17-19-35)48(63)54-36-20-21-39-33(24-36)25-41(55-39)51(66)59-28-34(27-52)46-38-14-11-10-13-37(38)43(26-42(46)59)70-71(67,68)69/h7,10-11,13-14,16-21,24-26,29-31,34,40,47,55H,2,6,8-9,12,15,22-23,27-28H2,1,3-5H3,(H,53,65)(H,54,63)(H,56,61)(H,57,64)(H2,67,68,69)/t31?,34-,40+,47+/m1/s1
InChIKeyARXOIFWYIIAQHJ-NOEPTFBCSA-N
XLogP7.76
TPSA256.64 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.50
LogP ≤ 57.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[6-[formyl(prop-2-enoyl)amino]hexanoylamino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate with MolForge

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Related Compounds

[1-(chloromethyl)-3-[5-[[4-[[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
CID 123446431
[(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
CID 89256580
[(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
[(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
[(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 89399359
[(1S)-1-(chloromethyl)-3-[5-[[5-[(4-methyl-4-sulfanylpentanoyl)amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
CID 56949632
N-[2-[1-(chloromethyl)-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 155178479
N-[2-[(1S)-5-aminooxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 143806643
[(1S)-3-[5-[[4-[[(2S)-6-amino-2-[6-(2,6-dioxo-3H-pyridin-1-yl)hexanoylamino]hexanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 143786312
[1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-propylcarbamate
CID 118641873
[(1S)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[2-[4-[acetyl(prop-2-enoyl)amino]butanoylamino]ethylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1-(bromomethyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 89256806
[3-[5-[[4-[[5-(carbamoylamino)-2-[[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] 4-methylpiperazine-1-carboxylate
CID 88896334

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[6-[formyl(prop-2-enoyl)amino]hexanoylamino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?
The IUPAC name of [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[6-[formyl(prop-2-enoyl)amino]hexanoylamino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate (CID 89256581) is [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[6-[formyl(prop-2-enoyl)amino]hexanoylamino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate.
What is the SMILES notation for [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[6-[formyl(prop-2-enoyl)amino]hexanoylamino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?
The canonical SMILES for [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[6-[formyl(prop-2-enoyl)amino]hexanoylamino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate is C=CC(=O)N(C=O)CCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(OP(=O)(O)O)c4ccccc54)cc3c2)cc1)C(C)CC.
What is the InChIKey of [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[6-[formyl(prop-2-enoyl)amino]hexanoylamino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?
The InChIKey is ARXOIFWYIIAQHJ-NOEPTFBCSA-N. The full InChI is InChI=1S/C51H59ClN7O11P/c1-6-31(5)47(57-49(64)40(23-30(3)4)56-44(61)15-9-8-12-22-58(29-60)45(62)7-2)50(65)53-35-18-16-32(17-19-35)48(63)54-36-20-21-39-33(24-36)25-41(55-39)51(66)59-28-34(27-52)46-38-14-11-10-13-37(38)43(26-42(46)59)70-71(67,68)69/h7,10-11,13-14,16-21,24-26,29-31,34,40,47,55H,2,6,8-9,12,15,22-23,27-28H2,1,3-5H3,(H,53,65)(H,54,63)(H,56,61)(H,57,64)(H2,67,68,69)/t31?,34-,40+,47+/m1/s1.
What are the key properties of [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[6-[formyl(prop-2-enoyl)amino]hexanoylamino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate?
[(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[6-[formyl(prop-2-enoyl)amino]hexanoylamino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate has a molecular weight of 1012.50 g/mol, XLogP of 7.76, 23 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(chloromethyl)-3-[5-[[4-[[(2S)-2-[[(2S)-2-[6-[formyl(prop-2-enoyl)amino]hexanoylamino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate is sourced from PubChem (CID 89256581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).