(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-methyl-4-phenyl-N-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide

C28H31N7O2 — CID 15544699

IUPAC(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-methyl-4-phenyl-N-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide
SMILESCN(C(=O)[C@@H](CCc1ccccc1)NC(=O)C(C)(C)N)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H31N7O2/c1-28(2,29)27(37)30-24(18-13-19-9-5-4-6-10-19)26(36)35(3)21-16-14-20(15-17-21)22-11-7-8-12-23(22)25-31-33-34-32-25/h4-12,14-17,24H,13,18,29H2,1-3H3,(H,30,37)(H,31,32,33,34)/t24-/m1/s1
InChIKeyYCIVWMBFWALCRA-XMMPIXPASA-N
MW497.60 g/mol
LogP3.35
Rot. Bonds9

About (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-methyl-4-phenyl-N-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide

(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-methyl-4-phenyl-N-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide (PubChem CID 15544699) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-methyl-4-phenyl-N-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide.

Molecular Properties

Compound Name(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-methyl-4-phenyl-N-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide
PubChem CID15544699
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC Name(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-methyl-4-phenyl-N-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide
SMILESCN(C(=O)[C@@H](CCc1ccccc1)NC(=O)C(C)(C)N)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H31N7O2/c1-28(2,29)27(37)30-24(18-13-19-9-5-4-6-10-19)26(36)35(3)21-16-14-20(15-17-21)22-11-7-8-12-23(22)25-31-33-34-32-25/h4-12,14-17,24H,13,18,29H2,1-3H3,(H,30,37)(H,31,32,33,34)/t24-/m1/s1
InChIKeyYCIVWMBFWALCRA-XMMPIXPASA-N
XLogP3.35
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

L 692429
CID 121879
1-((S)-1-Isobutyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-3-[4-(1H-tetrazol-5-yl)-phenyl]-urea
CID 44376113
3-[[(2S)-2-hydroxypropyl]amino]-3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 9872738
L-692,585
CID 9872740
3-amino-3-methyl-N-[(2R)-1-oxo-4-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butan-2-yl]butanamide
CID 9936180
3-amino-3-methyl-N-[2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 10458974
3-amino-3-methyl-N-[(3R)-4-oxo-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-benzo[g][1]benzazepin-3-yl]butanamide
CID 10460429
2-amino-2-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 18651337
N-(2-naphthylmethyl)-N-[3-(1H-tetrazol-5-yl)phenyl]pentanamide
CID 49872388
2-[4-(3-Chlorophenyl)-2,5-dioxo-2,5,6,7-tetrahydro-1H-pyrrolo[3,4-b]pyridin-1-yl]-N-[4-(1H-tetrazol-5-yl)phenyl]acetamide
CID 90646896
N-(4-(Diisobutylamino)-2'-(1H-tetrazol-5-yl)biphenyl-3-yl)-2-p-tolylacetamide
CID 117800109
N-phenyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide
CID 126508826

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-methyl-4-phenyl-N-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide?
The IUPAC name of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-methyl-4-phenyl-N-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide (CID 15544699) is (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-methyl-4-phenyl-N-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide.
What is the SMILES notation for (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-methyl-4-phenyl-N-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide?
The canonical SMILES for (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-methyl-4-phenyl-N-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide is CN(C(=O)[C@@H](CCc1ccccc1)NC(=O)C(C)(C)N)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-methyl-4-phenyl-N-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide?
The InChIKey is YCIVWMBFWALCRA-XMMPIXPASA-N. The full InChI is InChI=1S/C28H31N7O2/c1-28(2,29)27(37)30-24(18-13-19-9-5-4-6-10-19)26(36)35(3)21-16-14-20(15-17-21)22-11-7-8-12-23(22)25-31-33-34-32-25/h4-12,14-17,24H,13,18,29H2,1-3H3,(H,30,37)(H,31,32,33,34)/t24-/m1/s1.
What are the key properties of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-methyl-4-phenyl-N-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide?
(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-methyl-4-phenyl-N-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide has a molecular weight of 497.60 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-methyl-4-phenyl-N-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide is sourced from PubChem (CID 15544699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).