benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(4-phenylphenyl)tetrazol-2-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate

C34H40N6O4 — CID 20791268

IUPACbenzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(4-phenylphenyl)tetrazol-2-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)Cn1nnc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C34H40N6O4/c1-23(2)19-29(35-33(42)30(20-24(3)4)36-34(43)44-22-25-11-7-5-8-12-25)31(41)21-40-38-32(37-39-40)28-17-15-27(16-18-28)26-13-9-6-10-14-26/h5-18,23-24,29-30H,19-22H2,1-4H3,(H,35,42)(H,36,43)/t29-,30-/m0/s1
InChIKeyFRLFEHAYUXMNDV-KYJUHHDHSA-N
MW596.73 g/mol
LogP5.45
Rot. Bonds14

About benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(4-phenylphenyl)tetrazol-2-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(4-phenylphenyl)tetrazol-2-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 20791268) has the molecular formula C34H40N6O4 and a molecular weight of 596.73 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(4-phenylphenyl)tetrazol-2-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(4-phenylphenyl)tetrazol-2-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID20791268
Molecular FormulaC34H40N6O4
Molecular Weight596.73 g/mol
Exact Mass596.31
IUPAC Namebenzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(4-phenylphenyl)tetrazol-2-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)Cn1nnc(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C34H40N6O4/c1-23(2)19-29(35-33(42)30(20-24(3)4)36-34(43)44-22-25-11-7-5-8-12-25)31(41)21-40-38-32(37-39-40)28-17-15-27(16-18-28)26-13-9-6-10-14-26/h5-18,23-24,29-30H,19-22H2,1-4H3,(H,35,42)(H,36,43)/t29-,30-/m0/s1
InChIKeyFRLFEHAYUXMNDV-KYJUHHDHSA-N
XLogP5.45
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(4-phenylphenyl)tetrazol-2-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(tetrazol-1-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 20791306
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 102330816
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(3-phenylphenyl)tetrazol-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 20791265
5-[5-(4-imidazol-1-ylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid;hydrochloride
CID 70089529
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(3-phenylpropyl)tetrazol-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 20791280
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
benzyl N-[(2S)-4-methyl-1-[[5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 23531837
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
tert-butyl 5-[5-(4-imidazol-1-ylphenyl)tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 70092372
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(4-phenylphenyl)tetrazol-2-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(4-phenylphenyl)tetrazol-2-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate (CID 20791268) is benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(4-phenylphenyl)tetrazol-2-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(4-phenylphenyl)tetrazol-2-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(4-phenylphenyl)tetrazol-2-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)Cn1nnc(-c2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(4-phenylphenyl)tetrazol-2-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is FRLFEHAYUXMNDV-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H40N6O4/c1-23(2)19-29(35-33(42)30(20-24(3)4)36-34(43)44-22-25-11-7-5-8-12-25)31(41)21-40-38-32(37-39-40)28-17-15-27(16-18-28)26-13-9-6-10-14-26/h5-18,23-24,29-30H,19-22H2,1-4H3,(H,35,42)(H,36,43)/t29-,30-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(4-phenylphenyl)tetrazol-2-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(4-phenylphenyl)tetrazol-2-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 596.73 g/mol, XLogP of 5.45, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(4-phenylphenyl)tetrazol-2-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 20791268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).