[7-amino-5-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]-benzylcarbamic acid

C34H50N8O7 — CID 153324528

IUPAC[7-amino-5-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]-benzylcarbamic acid
SMILESCC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC(CCCCN(Cc2ccccc2)C(=O)O)C(=O)C(N)=O)N(C(=O)[C@H](N)CC2CCCCC2)C1
InChIInChI=1S/C34H50N8O7/c1-34(2,49)28-19-37-39-42(28)24-18-27(41(21-24)32(46)25(35)17-22-11-5-3-6-12-22)31(45)38-26(29(43)30(36)44)15-9-10-16-40(33(47)48)20-23-13-7-4-8-14-23/h4,7-8,13-14,19,22,24-27,49H,3,5-6,9-12,15-18,20-21,35H2,1-2H3,(H2,36,44)(H,38,45)(H,47,48)/t24-,25+,26?,27-/m0/s1
InChIKeyNTPCNTLMZKXJJB-UEEAVMEZSA-N
MW682.82 g/mol
LogP1.83
Rot. Bonds16

About [7-amino-5-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]-benzylcarbamic acid

[7-amino-5-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]-benzylcarbamic acid (PubChem CID 153324528) has the molecular formula C34H50N8O7 and a molecular weight of 682.82 g/mol. Its IUPAC name is [7-amino-5-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]-benzylcarbamic acid.

Molecular Properties

Compound Name[7-amino-5-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]-benzylcarbamic acid
PubChem CID153324528
Molecular FormulaC34H50N8O7
Molecular Weight682.82 g/mol
Exact Mass682.38
IUPAC Name[7-amino-5-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]-benzylcarbamic acid
SMILESCC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC(CCCCN(Cc2ccccc2)C(=O)O)C(=O)C(N)=O)N(C(=O)[C@H](N)CC2CCCCC2)C1
InChIInChI=1S/C34H50N8O7/c1-34(2,49)28-19-37-39-42(28)24-18-27(41(21-24)32(46)25(35)17-22-11-5-3-6-12-22)31(45)38-26(29(43)30(36)44)15-9-10-16-40(33(47)48)20-23-13-7-4-8-14-23/h4,7-8,13-14,19,22,24-27,49H,3,5-6,9-12,15-18,20-21,35H2,1-2H3,(H2,36,44)(H,38,45)(H,47,48)/t24-,25+,26?,27-/m0/s1
InChIKeyNTPCNTLMZKXJJB-UEEAVMEZSA-N
XLogP1.83
TPSA227.07 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.82
LogP ≤ 51.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [7-amino-5-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]-benzylcarbamic acid with MolForge

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Related Compounds

benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-5-(3-carbamoylphenyl)-2-(cyclohexylmethyl)-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
CID 166972089
benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(4-propan-2-ylsulfonylbenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
CID 145422728
benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(1,7-naphthyridine-3-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
CID 145422744
benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(pyrido[2,3-b]pyrazine-7-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
CID 145422756
benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-2-(1H-benzimidazole-4-carbonylamino)-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
CID 145422723
N-[(2R)-1-[(2S,4S)-2-[[1-amino-7-[[hydroxy(phenylmethoxy)methyl]amino]-1,2-dioxoheptan-3-yl]carbamoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-4-carboxamide
CID 163472986
(2S,4S)-N-[1-amino-1,2-dioxo-7-(prop-2-enylcarbamoylamino)heptan-3-yl]-1-[(2R)-2-(cyclohexylmethyl)-5-naphthalen-2-yl-5-oxopentanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carboxamide
CID 166972189
benzyl N-[7-amino-5-[[(2S,4S)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-1-[2-(naphthalene-2-carbonylamino)-3-(oxan-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
CID 145422740
(2S,4S)-1-(2-amino-3-cyclohexylpropanoyl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyl-1,1-dioxothian-4-yl)pyrrolidine-2-carboxamide
CID 146192250
1-[[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamoylamino]cyclopropane-1-sulfinic acid
CID 155018419
(2S,4S)-1-(2-amino-3-cyclohexylpropanoyl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 146192085
methyl 2-[1-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]cyclohexyl]acetate
CID 145422476

Frequently Asked Questions

What is the IUPAC name of [7-amino-5-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]-benzylcarbamic acid?
The IUPAC name of [7-amino-5-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]-benzylcarbamic acid (CID 153324528) is [7-amino-5-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]-benzylcarbamic acid.
What is the SMILES notation for [7-amino-5-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]-benzylcarbamic acid?
The canonical SMILES for [7-amino-5-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]-benzylcarbamic acid is CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC(CCCCN(Cc2ccccc2)C(=O)O)C(=O)C(N)=O)N(C(=O)[C@H](N)CC2CCCCC2)C1.
What is the InChIKey of [7-amino-5-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]-benzylcarbamic acid?
The InChIKey is NTPCNTLMZKXJJB-UEEAVMEZSA-N. The full InChI is InChI=1S/C34H50N8O7/c1-34(2,49)28-19-37-39-42(28)24-18-27(41(21-24)32(46)25(35)17-22-11-5-3-6-12-22)31(45)38-26(29(43)30(36)44)15-9-10-16-40(33(47)48)20-23-13-7-4-8-14-23/h4,7-8,13-14,19,22,24-27,49H,3,5-6,9-12,15-18,20-21,35H2,1-2H3,(H2,36,44)(H,38,45)(H,47,48)/t24-,25+,26?,27-/m0/s1.
What are the key properties of [7-amino-5-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]-benzylcarbamic acid?
[7-amino-5-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]-benzylcarbamic acid has a molecular weight of 682.82 g/mol, XLogP of 1.83, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-amino-5-[[(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]-benzylcarbamic acid is sourced from PubChem (CID 153324528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).