methyl 1-[2-[[2-[[6-(hexanoylamino)-2-[[2-(hexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hexanoyloxyphenyl)propanoyl]pyrrolidine-2-carboxylate

C49H80N6O10 — CID 635800

IUPACmethyl 1-[2-[[2-[[6-(hexanoylamino)-2-[[2-(hexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hexanoyloxyphenyl)propanoyl]pyrrolidine-2-carboxylate
SMILESCCCCCC(=O)NCCCCC(NC(=O)C(NC(=O)CCCCC)C(C)C)C(=O)NC(C(=O)NC(Cc1ccc(OC(=O)CCCCC)cc1)C(=O)N1CCCC1C(=O)OC)C(C)C
InChIInChI=1S/C49H80N6O10/c1-9-12-15-23-40(56)50-30-19-18-21-37(51-46(60)43(33(4)5)53-41(57)24-16-13-10-2)45(59)54-44(34(6)7)47(61)52-38(48(62)55-31-20-22-39(55)49(63)64-8)32-35-26-28-36(29-27-35)65-42(58)25-17-14-11-3/h26-29,33-34,37-39,43-44H,9-25,30-32H2,1-8H3,(H,50,56)(H,51,60)(H,52,61)(H,53,57)(H,54,59)
InChIKeyRXHSAOZAINZDDQ-UHFFFAOYSA-N
MW913.21 g/mol
LogP5.58
Rot. Bonds31

About methyl 1-[2-[[2-[[6-(hexanoylamino)-2-[[2-(hexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hexanoyloxyphenyl)propanoyl]pyrrolidine-2-carboxylate

methyl 1-[2-[[2-[[6-(hexanoylamino)-2-[[2-(hexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hexanoyloxyphenyl)propanoyl]pyrrolidine-2-carboxylate (PubChem CID 635800) has the molecular formula C49H80N6O10 and a molecular weight of 913.21 g/mol. Its IUPAC name is methyl 1-[2-[[2-[[6-(hexanoylamino)-2-[[2-(hexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hexanoyloxyphenyl)propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[[2-[[6-(hexanoylamino)-2-[[2-(hexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hexanoyloxyphenyl)propanoyl]pyrrolidine-2-carboxylate
PubChem CID635800
Molecular FormulaC49H80N6O10
Molecular Weight913.21 g/mol
Exact Mass912.59
IUPAC Namemethyl 1-[2-[[2-[[6-(hexanoylamino)-2-[[2-(hexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hexanoyloxyphenyl)propanoyl]pyrrolidine-2-carboxylate
SMILESCCCCCC(=O)NCCCCC(NC(=O)C(NC(=O)CCCCC)C(C)C)C(=O)NC(C(=O)NC(Cc1ccc(OC(=O)CCCCC)cc1)C(=O)N1CCCC1C(=O)OC)C(C)C
InChIInChI=1S/C49H80N6O10/c1-9-12-15-23-40(56)50-30-19-18-21-37(51-46(60)43(33(4)5)53-41(57)24-16-13-10-2)45(59)54-44(34(6)7)47(61)52-38(48(62)55-31-20-22-39(55)49(63)64-8)32-35-26-28-36(29-27-35)65-42(58)25-17-14-11-3/h26-29,33-34,37-39,43-44H,9-25,30-32H2,1-8H3,(H,50,56)(H,51,60)(H,52,61)(H,53,57)(H,54,59)
InChIKeyRXHSAOZAINZDDQ-UHFFFAOYSA-N
XLogP5.58
TPSA218.41 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.21
LogP ≤ 55.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 1-[2-[[2-[[6-(hexanoylamino)-2-[[2-(hexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hexanoyloxyphenyl)propanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

(2S)-5-[[6-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(3S)-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 174169125
benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[9-oxo-9-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[(2R)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]nonanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 53473369
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 10214063
(2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-6-(tetracosanoylamino)hexanoyl]pyrrolidine-2-carboxamide
CID 122192546
[4-[3-[[1-[(6-amino-6-oxohexyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-(hexanoylamino)-3-oxopropyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate
CID 156688455
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 102296394
(2R)-N-[(2S)-3-butoxy-1-[[(2S)-1-[[(2S)-3-(4-butoxyphenyl)-1-[[4-(methylamino)-3,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-butoxy-2-[[(2S)-2-(decanoylamino)-4-methylpentanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 130235665
methyl 1-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[6-[4-(4-hydroxyphenyl)butanoylamino]hexanoyl-methylamino]-4-methylpentanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 163111042
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hexadecanoyloxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10606411
(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(undecanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 11542626
(4S)-4-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(3S)-3-[[(2S)-4-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 161449808
(2S)-2-[[2-[[(2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-(4-hydroxyphenyl)butanoic acid
CID 135254963

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[2-[[6-(hexanoylamino)-2-[[2-(hexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hexanoyloxyphenyl)propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-[[2-[[6-(hexanoylamino)-2-[[2-(hexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hexanoyloxyphenyl)propanoyl]pyrrolidine-2-carboxylate (CID 635800) is methyl 1-[2-[[2-[[6-(hexanoylamino)-2-[[2-(hexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hexanoyloxyphenyl)propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-[[2-[[6-(hexanoylamino)-2-[[2-(hexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hexanoyloxyphenyl)propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-[[2-[[6-(hexanoylamino)-2-[[2-(hexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hexanoyloxyphenyl)propanoyl]pyrrolidine-2-carboxylate is CCCCCC(=O)NCCCCC(NC(=O)C(NC(=O)CCCCC)C(C)C)C(=O)NC(C(=O)NC(Cc1ccc(OC(=O)CCCCC)cc1)C(=O)N1CCCC1C(=O)OC)C(C)C.
What is the InChIKey of methyl 1-[2-[[2-[[6-(hexanoylamino)-2-[[2-(hexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hexanoyloxyphenyl)propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is RXHSAOZAINZDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H80N6O10/c1-9-12-15-23-40(56)50-30-19-18-21-37(51-46(60)43(33(4)5)53-41(57)24-16-13-10-2)45(59)54-44(34(6)7)47(61)52-38(48(62)55-31-20-22-39(55)49(63)64-8)32-35-26-28-36(29-27-35)65-42(58)25-17-14-11-3/h26-29,33-34,37-39,43-44H,9-25,30-32H2,1-8H3,(H,50,56)(H,51,60)(H,52,61)(H,53,57)(H,54,59).
What are the key properties of methyl 1-[2-[[2-[[6-(hexanoylamino)-2-[[2-(hexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hexanoyloxyphenyl)propanoyl]pyrrolidine-2-carboxylate?
methyl 1-[2-[[2-[[6-(hexanoylamino)-2-[[2-(hexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hexanoyloxyphenyl)propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 913.21 g/mol, XLogP of 5.58, 31 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[[2-[[6-(hexanoylamino)-2-[[2-(hexanoylamino)-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hexanoyloxyphenyl)propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 635800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).