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

C30H35N7O2 — CID 15544698

IUPAC(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-ethyl-4-phenyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide
SMILESCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)[C@@H](CCc1ccccc1)NC(=O)C(C)(C)N
InChIInChI=1S/C30H35N7O2/c1-4-37(28(38)26(32-29(39)30(2,3)31)19-16-21-10-6-5-7-11-21)20-22-14-17-23(18-15-22)24-12-8-9-13-25(24)27-33-35-36-34-27/h5-15,17-18,26H,4,16,19-20,31H2,1-3H3,(H,32,39)(H,33,34,35,36)/t26-/m1/s1
InChIKeyBNWSVSYRKAGEAQ-AREMUKBSSA-N
MW525.66 g/mol
LogP3.74
Rot. Bonds11

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

(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-ethyl-4-phenyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide (PubChem CID 15544698) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-ethyl-4-phenyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide.

Molecular Properties

Compound Name(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-ethyl-4-phenyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide
PubChem CID15544698
Molecular FormulaC30H35N7O2
Molecular Weight525.66 g/mol
Exact Mass525.29
IUPAC Name(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-ethyl-4-phenyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide
SMILESCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)[C@@H](CCc1ccccc1)NC(=O)C(C)(C)N
InChIInChI=1S/C30H35N7O2/c1-4-37(28(38)26(32-29(39)30(2,3)31)19-16-21-10-6-5-7-11-21)20-22-14-17-23(18-15-22)24-12-8-9-13-25(24)27-33-35-36-34-27/h5-15,17-18,26H,4,16,19-20,31H2,1-3H3,(H,32,39)(H,33,34,35,36)/t26-/m1/s1
InChIKeyBNWSVSYRKAGEAQ-AREMUKBSSA-N
XLogP3.74
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.66
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-ethyl-4-phenyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide?
The IUPAC name of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-ethyl-4-phenyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide (CID 15544698) is (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-ethyl-4-phenyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide.
What is the SMILES notation for (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-ethyl-4-phenyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide?
The canonical SMILES for (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-ethyl-4-phenyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide is CCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(=O)[C@@H](CCc1ccccc1)NC(=O)C(C)(C)N.
What is the InChIKey of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-ethyl-4-phenyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide?
The InChIKey is BNWSVSYRKAGEAQ-AREMUKBSSA-N. The full InChI is InChI=1S/C30H35N7O2/c1-4-37(28(38)26(32-29(39)30(2,3)31)19-16-21-10-6-5-7-11-21)20-22-14-17-23(18-15-22)24-12-8-9-13-25(24)27-33-35-36-34-27/h5-15,17-18,26H,4,16,19-20,31H2,1-3H3,(H,32,39)(H,33,34,35,36)/t26-/m1/s1.
What are the key properties of (2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-ethyl-4-phenyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide?
(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-ethyl-4-phenyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide has a molecular weight of 525.66 g/mol, XLogP of 3.74, 11 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-ethyl-4-phenyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide is sourced from PubChem (CID 15544698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).