(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-2-[[(2S)-2-amino-5-oxohexanoyl]amino]butanediamide

C21H31N7O6 — CID 174350681

IUPAC(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-2-[[(2S)-2-amino-5-oxohexanoyl]amino]butanediamide
SMILESCC(=O)CC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cccnc1)C(=O)N(C)CC(N)=O
InChIInChI=1S/C21H31N7O6/c1-12(29)5-6-14(22)19(32)26-15(9-17(23)30)20(33)27-16(8-13-4-3-7-25-10-13)21(34)28(2)11-18(24)31/h3-4,7,10,14-16H,5-6,8-9,11,22H2,1-2H3,(H2,23,30)(H2,24,31)(H,26,32)(H,27,33)/t14-,15-,16-/m0/s1
InChIKeyIOFCDJJJUPADID-JYJNAYRXSA-N
MW477.52 g/mol
LogP-2.89
Rot. Bonds14

About (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-2-[[(2S)-2-amino-5-oxohexanoyl]amino]butanediamide

(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-2-[[(2S)-2-amino-5-oxohexanoyl]amino]butanediamide (PubChem CID 174350681) has the molecular formula C21H31N7O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-2-[[(2S)-2-amino-5-oxohexanoyl]amino]butanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-2-[[(2S)-2-amino-5-oxohexanoyl]amino]butanediamide
PubChem CID174350681
Molecular FormulaC21H31N7O6
Molecular Weight477.52 g/mol
Exact Mass477.23
IUPAC Name(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-2-[[(2S)-2-amino-5-oxohexanoyl]amino]butanediamide
SMILESCC(=O)CC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cccnc1)C(=O)N(C)CC(N)=O
InChIInChI=1S/C21H31N7O6/c1-12(29)5-6-14(22)19(32)26-15(9-17(23)30)20(33)27-16(8-13-4-3-7-25-10-13)21(34)28(2)11-18(24)31/h3-4,7,10,14-16H,5-6,8-9,11,22H2,1-2H3,(H2,23,30)(H2,24,31)(H,26,32)(H,27,33)/t14-,15-,16-/m0/s1
InChIKeyIOFCDJJJUPADID-JYJNAYRXSA-N
XLogP-2.89
TPSA220.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 5-2.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-2-[[(2S)-2-amino-5-oxohexanoyl]amino]butanediamide with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[(2S)-4-amino-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 171747786
tert-butyl (4S)-4-amino-5-[[1-[[(2S)-1-[2-aminoprop-2-enyl(methyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-4-(methylamino)-1-oxopent-4-en-2-yl]amino]-5-oxopentanoate
CID 174352891
2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18220552
4-amino-5-[[1-[[4-amino-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697830
2-[[4-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18479215
(4S)-4-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 175691602
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697883
(4S)-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[carboxymethyl(methyl)amino]-5-oxopentanoic acid
CID 23728980
2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 18477878
4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18263345
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18482014
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18480219

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-2-[[(2S)-2-amino-5-oxohexanoyl]amino]butanediamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-2-[[(2S)-2-amino-5-oxohexanoyl]amino]butanediamide (CID 174350681) is (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-2-[[(2S)-2-amino-5-oxohexanoyl]amino]butanediamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-2-[[(2S)-2-amino-5-oxohexanoyl]amino]butanediamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-2-[[(2S)-2-amino-5-oxohexanoyl]amino]butanediamide is CC(=O)CC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cccnc1)C(=O)N(C)CC(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-2-[[(2S)-2-amino-5-oxohexanoyl]amino]butanediamide?
The InChIKey is IOFCDJJJUPADID-JYJNAYRXSA-N. The full InChI is InChI=1S/C21H31N7O6/c1-12(29)5-6-14(22)19(32)26-15(9-17(23)30)20(33)27-16(8-13-4-3-7-25-10-13)21(34)28(2)11-18(24)31/h3-4,7,10,14-16H,5-6,8-9,11,22H2,1-2H3,(H2,23,30)(H2,24,31)(H,26,32)(H,27,33)/t14-,15-,16-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-2-[[(2S)-2-amino-5-oxohexanoyl]amino]butanediamide?
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-2-[[(2S)-2-amino-5-oxohexanoyl]amino]butanediamide has a molecular weight of 477.52 g/mol, XLogP of -2.89, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-2-[[(2S)-2-amino-5-oxohexanoyl]amino]butanediamide is sourced from PubChem (CID 174350681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).