[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl carbonochloridate

C37H46ClN5O9 — CID 155207280

IUPAC[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl carbonochloridate
SMILESCC(C)(C)OC(=O)NCCC[C@H](NC(=O)C(Cc1ccccc1)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)Nc1ccc(COC(=O)Cl)cc1
InChIInChI=1S/C37H46ClN5O9/c1-37(2,3)52-36(50)39-21-10-13-28(33(47)40-27-17-15-26(16-18-27)24-51-35(38)49)42-34(48)29(23-25-11-6-4-7-12-25)41-30(44)14-8-5-9-22-43-31(45)19-20-32(43)46/h4,6-7,11-12,15-20,28-29H,5,8-10,13-14,21-24H2,1-3H3,(H,39,50)(H,40,47)(H,41,44)(H,42,48)/t28-,29?/m0/s1
InChIKeyWHHJXWDCNNHXEY-XLTVJXRZSA-N
MW740.25 g/mol
LogP4.50
Rot. Bonds19

About [4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl carbonochloridate

[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl carbonochloridate (PubChem CID 155207280) has the molecular formula C37H46ClN5O9 and a molecular weight of 740.25 g/mol. Its IUPAC name is [4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl carbonochloridate.

Molecular Properties

Compound Name[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl carbonochloridate
PubChem CID155207280
Molecular FormulaC37H46ClN5O9
Molecular Weight740.25 g/mol
Exact Mass739.30
IUPAC Name[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl carbonochloridate
SMILESCC(C)(C)OC(=O)NCCC[C@H](NC(=O)C(Cc1ccccc1)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)Nc1ccc(COC(=O)Cl)cc1
InChIInChI=1S/C37H46ClN5O9/c1-37(2,3)52-36(50)39-21-10-13-28(33(47)40-27-17-15-26(16-18-27)24-51-35(38)49)42-34(48)29(23-25-11-6-4-7-12-25)41-30(44)14-8-5-9-22-43-31(45)19-20-32(43)46/h4,6-7,11-12,15-20,28-29H,5,8-10,13-14,21-24H2,1-3H3,(H,39,50)(H,40,47)(H,41,44)(H,42,48)/t28-,29?/m0/s1
InChIKeyWHHJXWDCNNHXEY-XLTVJXRZSA-N
XLogP4.50
TPSA189.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.25
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 140783462
tert-butyl N-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
CID 134511153
(3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylbutanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
CID 146555536
(3S)-4-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid;ethane
CID 167456090
[4-[[(2S)-2-[[(2S)-2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 88899122
(3S)-4-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylsulfanylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
CID 129179646
4-O-tert-butyl 1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate
CID 67121027
[4-[[(2S)-5-[[amino(hydroxy)methyl]amino]-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-hydroxypropanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 146555761
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 90275566
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 129179686
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(3,3-dimethyl-2-oxobutyl)carbamate
CID 131981580
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-5-(carbamoylamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]pentanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate
CID 138512651

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl carbonochloridate?
The IUPAC name of [4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl carbonochloridate (CID 155207280) is [4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl carbonochloridate.
What is the SMILES notation for [4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl carbonochloridate?
The canonical SMILES for [4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl carbonochloridate is CC(C)(C)OC(=O)NCCC[C@H](NC(=O)C(Cc1ccccc1)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)Nc1ccc(COC(=O)Cl)cc1.
What is the InChIKey of [4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl carbonochloridate?
The InChIKey is WHHJXWDCNNHXEY-XLTVJXRZSA-N. The full InChI is InChI=1S/C37H46ClN5O9/c1-37(2,3)52-36(50)39-21-10-13-28(33(47)40-27-17-15-26(16-18-27)24-51-35(38)49)42-34(48)29(23-25-11-6-4-7-12-25)41-30(44)14-8-5-9-22-43-31(45)19-20-32(43)46/h4,6-7,11-12,15-20,28-29H,5,8-10,13-14,21-24H2,1-3H3,(H,39,50)(H,40,47)(H,41,44)(H,42,48)/t28-,29?/m0/s1.
What are the key properties of [4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl carbonochloridate?
[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl carbonochloridate has a molecular weight of 740.25 g/mol, XLogP of 4.50, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl carbonochloridate is sourced from PubChem (CID 155207280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).