N-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide

C26H41N9O4 — CID 57399948

IUPACN-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[nH]n1)C(C)C)C(=O)NC(C)(C)Cc1ccccc1
InChIInChI=1S/C26H41N9O4/c1-15(2)12-19(23(37)31-26(5,6)13-17-10-8-7-9-11-17)29-24(38)20(16(3)4)30-22(36)18(27)14-28-25(39)21-32-34-35-33-21/h7-11,15-16,18-20H,12-14,27H2,1-6H3,(H,28,39)(H,29,38)(H,30,36)(H,31,37)(H,32,33,34,35)/t18-,19-,20-/m0/s1
InChIKeyKHCXEDIOWJMYAO-UFYCRDLUSA-N
MW543.67 g/mol
LogP0.07
Rot. Bonds14

About N-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide

N-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide (PubChem CID 57399948) has the molecular formula C26H41N9O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is N-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide
PubChem CID57399948
Molecular FormulaC26H41N9O4
Molecular Weight543.67 g/mol
Exact Mass543.33
IUPAC NameN-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[nH]n1)C(C)C)C(=O)NC(C)(C)Cc1ccccc1
InChIInChI=1S/C26H41N9O4/c1-15(2)12-19(23(37)31-26(5,6)13-17-10-8-7-9-11-17)29-24(38)20(16(3)4)30-22(36)18(27)14-28-25(39)21-32-34-35-33-21/h7-11,15-16,18-20H,12-14,27H2,1-6H3,(H,28,39)(H,29,38)(H,30,36)(H,31,37)(H,32,33,34,35)/t18-,19-,20-/m0/s1
InChIKeyKHCXEDIOWJMYAO-UFYCRDLUSA-N
XLogP0.07
TPSA196.88 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 50.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide with MolForge

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Related Compounds

3-[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2H-tetrazole-5-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]benzoic acid
CID 53323445
N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[1-(4-bromophenyl)-2-methylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 57393016
N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[3,5-bis(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide
CID 56833225
N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2,5-dihydroxybenzamide
CID 57396504
N-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-(4-nitrophenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2,5-dihydroxybenzamide
CID 57396503
N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[(1-cyclohexyl-2-methylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 57391258
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 22659870
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 10282887
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 10304825
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18260062
3-amino-4-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254299
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18744910

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide?
The IUPAC name of N-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide (CID 57399948) is N-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[nH]n1)C(C)C)C(=O)NC(C)(C)Cc1ccccc1.
What is the InChIKey of N-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide?
The InChIKey is KHCXEDIOWJMYAO-UFYCRDLUSA-N. The full InChI is InChI=1S/C26H41N9O4/c1-15(2)12-19(23(37)31-26(5,6)13-17-10-8-7-9-11-17)29-24(38)20(16(3)4)30-22(36)18(27)14-28-25(39)21-32-34-35-33-21/h7-11,15-16,18-20H,12-14,27H2,1-6H3,(H,28,39)(H,29,38)(H,30,36)(H,31,37)(H,32,33,34,35)/t18-,19-,20-/m0/s1.
What are the key properties of N-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide?
N-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide has a molecular weight of 543.67 g/mol, XLogP of 0.07, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide is sourced from PubChem (CID 57399948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).