(2S,3S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]pentanamide

C32H41N5O3 — CID 56990170

IUPAC(2S,3S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]pentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)N(C(=O)NCC1=CC=CCN1C)C(Cc1ccccc1)C1C=C(Cc2ccccc2)NO1
InChIInChI=1S/C32H41N5O3/c1-4-23(2)30(33)31(38)37(32(39)34-22-27-17-11-12-18-36(27)3)28(20-25-15-9-6-10-16-25)29-21-26(35-40-29)19-24-13-7-5-8-14-24/h5-17,21,23,28-30,35H,4,18-20,22,33H2,1-3H3,(H,34,39)/t23-,28?,29?,30-/m0/s1
InChIKeyYREVZRPNGXGKOX-CRJBMMSJSA-N
MW543.71 g/mol
LogP3.92
Rot. Bonds11

About (2S,3S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]pentanamide

(2S,3S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]pentanamide (PubChem CID 56990170) has the molecular formula C32H41N5O3 and a molecular weight of 543.71 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]pentanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]pentanamide
PubChem CID56990170
Molecular FormulaC32H41N5O3
Molecular Weight543.71 g/mol
Exact Mass543.32
IUPAC Name(2S,3S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]pentanamide
SMILESCC[C@H](C)[C@H](N)C(=O)N(C(=O)NCC1=CC=CCN1C)C(Cc1ccccc1)C1C=C(Cc2ccccc2)NO1
InChIInChI=1S/C32H41N5O3/c1-4-23(2)30(33)31(38)37(32(39)34-22-27-17-11-12-18-36(27)3)28(20-25-15-9-6-10-16-25)29-21-26(35-40-29)19-24-13-7-5-8-14-24/h5-17,21,23,28-30,35H,4,18-20,22,33H2,1-3H3,(H,34,39)/t23-,28?,29?,30-/m0/s1
InChIKeyYREVZRPNGXGKOX-CRJBMMSJSA-N
XLogP3.92
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.71
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]pentanamide with MolForge

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Related Compounds

(2S,3S)-2-amino-N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]pentanamide
CID 22885977
(2S)-2-amino-N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]butanamide
CID 22885978
(2S)-2-amino-N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide
CID 22885979
(2S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]butanamide
CID 56998556
N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-2-methylpropanamide
CID 57027039
(2S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide
CID 57111305
N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-2,2-dimethylpropanamide
CID 57113412
N-[(1S)-1-[(5S)-3-benzyl-2,5-dihydro-1,2-oxazol-5-yl]-2-phenylethyl]acetamide
CID 57118017
N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]acetamide
CID 57122660
1-[1-(3-Benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-propan-2-ylurea
CID 57132403
1-[1-(3-Benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methylurea
CID 57174885
N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]propanamide
CID 57176888

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]pentanamide?
The IUPAC name of (2S,3S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]pentanamide (CID 56990170) is (2S,3S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]pentanamide.
What is the SMILES notation for (2S,3S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]pentanamide?
The canonical SMILES for (2S,3S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]pentanamide is CC[C@H](C)[C@H](N)C(=O)N(C(=O)NCC1=CC=CCN1C)C(Cc1ccccc1)C1C=C(Cc2ccccc2)NO1.
What is the InChIKey of (2S,3S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]pentanamide?
The InChIKey is YREVZRPNGXGKOX-CRJBMMSJSA-N. The full InChI is InChI=1S/C32H41N5O3/c1-4-23(2)30(33)31(38)37(32(39)34-22-27-17-11-12-18-36(27)3)28(20-25-15-9-6-10-16-25)29-21-26(35-40-29)19-24-13-7-5-8-14-24/h5-17,21,23,28-30,35H,4,18-20,22,33H2,1-3H3,(H,34,39)/t23-,28?,29?,30-/m0/s1.
What are the key properties of (2S,3S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]pentanamide?
(2S,3S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]pentanamide has a molecular weight of 543.71 g/mol, XLogP of 3.92, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]pentanamide is sourced from PubChem (CID 56990170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).