(2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid

C35H44N6O11 — CID 154986985

IUPAC(2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid
SMILESC[C@H](NC(=O)/C=C/c1ccccn1)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CCC(=O)O[C@H](Cc1ccccc1)C(=O)O)C(=O)O)C(N)=O
InChIInChI=1S/C35H44N6O11/c1-22(39-29(43)15-13-24-11-5-7-19-37-24)33(47)41-25(32(36)46)14-16-30(44)40-26(34(48)49)12-6-8-20-38-28(42)17-18-31(45)52-27(35(50)51)21-23-9-3-2-4-10-23/h2-5,7,9-11,13,15,19,22,25-27H,6,8,12,14,16-18,20-21H2,1H3,(H2,36,46)(H,38,42)(H,39,43)(H,40,44)(H,41,47)(H,48,49)(H,50,51)/b15-13+/t22-,25+,26-,27+/m0/s1
InChIKeyNLNCHRAIPCWXEJ-NWKCPKCISA-N
MW724.77 g/mol
LogP0.22
Rot. Bonds23

About (2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid

(2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid (PubChem CID 154986985) has the molecular formula C35H44N6O11 and a molecular weight of 724.77 g/mol. Its IUPAC name is (2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid
PubChem CID154986985
Molecular FormulaC35H44N6O11
Molecular Weight724.77 g/mol
Exact Mass724.31
IUPAC Name(2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid
SMILESC[C@H](NC(=O)/C=C/c1ccccn1)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CCC(=O)O[C@H](Cc1ccccc1)C(=O)O)C(=O)O)C(N)=O
InChIInChI=1S/C35H44N6O11/c1-22(39-29(43)15-13-24-11-5-7-19-37-24)33(47)41-25(32(36)46)14-16-30(44)40-26(34(48)49)12-6-8-20-38-28(42)17-18-31(45)52-27(35(50)51)21-23-9-3-2-4-10-23/h2-5,7,9-11,13,15,19,22,25-27H,6,8,12,14,16-18,20-21H2,1H3,(H2,36,46)(H,38,42)(H,39,43)(H,40,44)(H,41,47)(H,48,49)(H,50,51)/b15-13+/t22-,25+,26-,27+/m0/s1
InChIKeyNLNCHRAIPCWXEJ-NWKCPKCISA-N
XLogP0.22
TPSA273.28 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.77
LogP ≤ 50.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid with MolForge

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Related Compounds

(2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-(3-carboxypropanoylamino)hexanoic acid
CID 154986987
(2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid
CID 155609013
acetamide;6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]-2-(4-formamidobutanoylamino)hexanoic acid;(E)-3-(4-chloro-2-fluorophenyl)-N-propan-2-ylprop-2-enamide;ethane;formamide;2-methoxy-2-methylpropane;2-methylbut-1-ene
CID 145368914
6-amino-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 145368921
2-[[1-carboxy-5-[8-[[2-[[2-[5-(methylamino)pentanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 146505753
2-[[1-carboxy-4-oxo-4-[[8-oxo-8-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]octyl]amino]butyl]carbamoylamino]pentanedioic acid
CID 122593446
(2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 121462279
(2S)-2-[[(1S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 126702193
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
(2S)-5-amino-2-[6-[[(4S)-4-carboxy-4-(4-phenylbutanoylamino)butanoyl]amino]hexanoylamino]-5-oxopentanoic acid
CID 70141954
6-[(2-aminooxyacetyl)amino]-2-(4-phenylbutanoylamino)hexanamide
CID 175919267
N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butanamide
CID 6474666

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid (CID 154986985) is (2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid is C[C@H](NC(=O)/C=C/c1ccccn1)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CCC(=O)O[C@H](Cc1ccccc1)C(=O)O)C(=O)O)C(N)=O.
What is the InChIKey of (2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid?
The InChIKey is NLNCHRAIPCWXEJ-NWKCPKCISA-N. The full InChI is InChI=1S/C35H44N6O11/c1-22(39-29(43)15-13-24-11-5-7-19-37-24)33(47)41-25(32(36)46)14-16-30(44)40-26(34(48)49)12-6-8-20-38-28(42)17-18-31(45)52-27(35(50)51)21-23-9-3-2-4-10-23/h2-5,7,9-11,13,15,19,22,25-27H,6,8,12,14,16-18,20-21H2,1H3,(H2,36,46)(H,38,42)(H,39,43)(H,40,44)(H,41,47)(H,48,49)(H,50,51)/b15-13+/t22-,25+,26-,27+/m0/s1.
What are the key properties of (2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid?
(2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid has a molecular weight of 724.77 g/mol, XLogP of 0.22, 23 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4R)-5-amino-5-oxo-4-[[(2S)-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-6-[[4-[(1R)-1-carboxy-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid is sourced from PubChem (CID 154986985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).