3-amino-N-[(2R)-1-[4-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-N-methylanilino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide

C36H39N7O3 — CID 67666532

IUPAC3-amino-N-[(2R)-1-[4-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-N-methylanilino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide
SMILESCOc1ccc(-n2nnnc2-c2ccccc2-c2ccc(N(C)C(=O)[C@@H](CCc3ccccc3)NC(=O)CC(C)(C)N)cc2)cc1
InChIInChI=1S/C36H39N7O3/c1-36(2,37)24-33(44)38-32(23-14-25-10-6-5-7-11-25)35(45)42(3)27-17-15-26(16-18-27)30-12-8-9-13-31(30)34-39-40-41-43(34)28-19-21-29(46-4)22-20-28/h5-13,15-22,32H,14,23-24,37H2,1-4H3,(H,38,44)/t32-/m1/s1
InChIKeyVWALEZLWQJCNCW-JGCGQSQUSA-N
MW617.75 g/mol
LogP5.21
Rot. Bonds12

About 3-amino-N-[(2R)-1-[4-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-N-methylanilino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide

3-amino-N-[(2R)-1-[4-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-N-methylanilino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide (PubChem CID 67666532) has the molecular formula C36H39N7O3 and a molecular weight of 617.75 g/mol. Its IUPAC name is 3-amino-N-[(2R)-1-[4-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-N-methylanilino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-[(2R)-1-[4-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-N-methylanilino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide
PubChem CID67666532
Molecular FormulaC36H39N7O3
Molecular Weight617.75 g/mol
Exact Mass617.31
IUPAC Name3-amino-N-[(2R)-1-[4-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-N-methylanilino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide
SMILESCOc1ccc(-n2nnnc2-c2ccccc2-c2ccc(N(C)C(=O)[C@@H](CCc3ccccc3)NC(=O)CC(C)(C)N)cc2)cc1
InChIInChI=1S/C36H39N7O3/c1-36(2,37)24-33(44)38-32(23-14-25-10-6-5-7-11-25)35(45)42(3)27-17-15-26(16-18-27)30-12-8-9-13-31(30)34-39-40-41-43(34)28-19-21-29(46-4)22-20-28/h5-13,15-22,32H,14,23-24,37H2,1-4H3,(H,38,44)/t32-/m1/s1
InChIKeyVWALEZLWQJCNCW-JGCGQSQUSA-N
XLogP5.21
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2R)-1-[4-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-N-methylanilino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide?
The IUPAC name of 3-amino-N-[(2R)-1-[4-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-N-methylanilino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide (CID 67666532) is 3-amino-N-[(2R)-1-[4-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-N-methylanilino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide.
What is the SMILES notation for 3-amino-N-[(2R)-1-[4-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-N-methylanilino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide?
The canonical SMILES for 3-amino-N-[(2R)-1-[4-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-N-methylanilino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide is COc1ccc(-n2nnnc2-c2ccccc2-c2ccc(N(C)C(=O)[C@@H](CCc3ccccc3)NC(=O)CC(C)(C)N)cc2)cc1.
What is the InChIKey of 3-amino-N-[(2R)-1-[4-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-N-methylanilino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide?
The InChIKey is VWALEZLWQJCNCW-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H39N7O3/c1-36(2,37)24-33(44)38-32(23-14-25-10-6-5-7-11-25)35(45)42(3)27-17-15-26(16-18-27)30-12-8-9-13-31(30)34-39-40-41-43(34)28-19-21-29(46-4)22-20-28/h5-13,15-22,32H,14,23-24,37H2,1-4H3,(H,38,44)/t32-/m1/s1.
What are the key properties of 3-amino-N-[(2R)-1-[4-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-N-methylanilino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide?
3-amino-N-[(2R)-1-[4-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-N-methylanilino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide has a molecular weight of 617.75 g/mol, XLogP of 5.21, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2R)-1-[4-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-N-methylanilino]-1-oxo-4-phenylbutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 67666532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).