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

C26H38N10O7 — CID 53323445

IUPAC3-[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2H-tetrazole-5-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]benzoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[nH]n1)C(C)C)C(=O)NCCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C26H38N10O7/c1-13(2)10-18(23(39)28-9-8-19(37)30-16-7-5-6-15(11-16)26(42)43)31-24(40)20(14(3)4)32-22(38)17(27)12-29-25(41)21-33-35-36-34-21/h5-7,11,13-14,17-18,20H,8-10,12,27H2,1-4H3,(H,28,39)(H,29,41)(H,30,37)(H,31,40)(H,32,38)(H,42,43)(H,33,34,35,36)/t17-,18-,20-/m0/s1
InChIKeyQNANLGAIPGCPBW-BJLQDIEVSA-N
MW602.65 g/mol
LogP-1.23
Rot. Bonds16

About 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

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 (PubChem CID 53323445) has the molecular formula C26H38N10O7 and a molecular weight of 602.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2H-tetrazole-5-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]benzoic acid
PubChem CID53323445
Molecular FormulaC26H38N10O7
Molecular Weight602.65 g/mol
Exact Mass602.29
IUPAC Name3-[3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2H-tetrazole-5-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]benzoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[nH]n1)C(C)C)C(=O)NCCC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C26H38N10O7/c1-13(2)10-18(23(39)28-9-8-19(37)30-16-7-5-6-15(11-16)26(42)43)31-24(40)20(14(3)4)32-22(38)17(27)12-29-25(41)21-33-35-36-34-21/h5-7,11,13-14,17-18,20H,8-10,12,27H2,1-4H3,(H,28,39)(H,29,41)(H,30,37)(H,31,40)(H,32,38)(H,42,43)(H,33,34,35,36)/t17-,18-,20-/m0/s1
InChIKeyQNANLGAIPGCPBW-BJLQDIEVSA-N
XLogP-1.23
TPSA263.28 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.65
LogP ≤ 5-1.23
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
3-amino-5-[[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(3R)-4-(3-carboxyanilino)-3-hydroxy-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamoyl]benzoic acid
CID 163514949
3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[2-amino-3-[(2-hydroxybenzoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid
CID 58789813
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
3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,2,2-trihydroxyethylamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-cyclohexyl-2-hydroxybutanoyl]amino]benzoic acid
CID 163518740
3-[[(2S)-2-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]-3-carboxypropanoyl]amino]benzoic acid
CID 58789798
(2R)-2-[[(2R)-2-[(3-amino-3-oxopropyl)amino]-3-methylbutanoyl]amino]-4-methyl-N-phenylpentanamide
CID 129407669
N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S,3R)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-1H-imidazole-5-carboxamide
CID 46887643
3-(propan-2-ylamino)-N-[3-(2H-tetrazol-5-yl)phenyl]propanamide
CID 60852912
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18302149
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18298736
3-[3-(ethylamino)propanoylamino]benzoic acid
CID 62835721

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)NCCC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 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?
The InChIKey is QNANLGAIPGCPBW-BJLQDIEVSA-N. The full InChI is InChI=1S/C26H38N10O7/c1-13(2)10-18(23(39)28-9-8-19(37)30-16-7-5-6-15(11-16)26(42)43)31-24(40)20(14(3)4)32-22(38)17(27)12-29-25(41)21-33-35-36-34-21/h5-7,11,13-14,17-18,20H,8-10,12,27H2,1-4H3,(H,28,39)(H,29,41)(H,30,37)(H,31,40)(H,32,38)(H,42,43)(H,33,34,35,36)/t17-,18-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 602.65 g/mol, XLogP of -1.23, 16 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53323445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).