(2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]-N-(3-phenylpropanoyl)butanamide

C28H35N3O6 — CID 22854685

IUPAC(2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]-N-(3-phenylpropanoyl)butanamide
SMILESCC(C)[C@H](N)C(=O)N(C(=O)CCc1ccccc1)[C@@H](C)C(=O)NC1CC(=O)OC1OCc1ccccc1
InChIInChI=1S/C28H35N3O6/c1-18(2)25(29)27(35)31(23(32)15-14-20-10-6-4-7-11-20)19(3)26(34)30-22-16-24(33)37-28(22)36-17-21-12-8-5-9-13-21/h4-13,18-19,22,25,28H,14-17,29H2,1-3H3,(H,30,34)/t19-,22?,25-,28?/m0/s1
InChIKeyHTMSHWGJEYUMSF-BYERWQJDSA-N
MW509.60 g/mol
LogP2.32
Rot. Bonds11

About (2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]-N-(3-phenylpropanoyl)butanamide

(2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]-N-(3-phenylpropanoyl)butanamide (PubChem CID 22854685) has the molecular formula C28H35N3O6 and a molecular weight of 509.60 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]-N-(3-phenylpropanoyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]-N-(3-phenylpropanoyl)butanamide
PubChem CID22854685
Molecular FormulaC28H35N3O6
Molecular Weight509.60 g/mol
Exact Mass509.25
IUPAC Name(2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]-N-(3-phenylpropanoyl)butanamide
SMILESCC(C)[C@H](N)C(=O)N(C(=O)CCc1ccccc1)[C@@H](C)C(=O)NC1CC(=O)OC1OCc1ccccc1
InChIInChI=1S/C28H35N3O6/c1-18(2)25(29)27(35)31(23(32)15-14-20-10-6-4-7-11-20)19(3)26(34)30-22-16-24(33)37-28(22)36-17-21-12-8-5-9-13-21/h4-13,18-19,22,25,28H,14-17,29H2,1-3H3,(H,30,34)/t19-,22?,25-,28?/m0/s1
InChIKeyHTMSHWGJEYUMSF-BYERWQJDSA-N
XLogP2.32
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]-N-(3-phenylpropanoyl)butanamide with MolForge

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Related Compounds

N-[2-oxo-1-[2-oxo-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]ethyl]-3-pyridinyl]-3-phenylpropanamide
CID 22104296
N-[(2S)-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-imidazole-5-carboxamide
CID 67653518
N-[(2S)-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propanoyl]-5-(3-phenylpropyl)-1H-imidazole-2-carboxamide
CID 54524313
4-[[(3Z,5Z)-3-tert-butylhepta-1,3,5-trien-2-yl]amino]-N-[1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]butanamide
CID 142155271
2-[(3S)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide
CID 59875490
benzyl N-[(2S)-2-amino-3-methylbutanoyl]-N-[(1R)-1-[tert-butyl(cyclohexanecarbonyl)amino]-2-oxo-4-phenylbutyl]carbamate
CID 57062868
tert-butyl N-[1-oxo-1-[2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)carbamoyl]piperidin-1-yl]propan-2-yl]carbamate
CID 22977789
benzyl N-[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]cyclohexyl]carbamate
CID 66564953
N-[2-[[5-amino-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]pentan-2-yl]carbamoyl]-5-oxopentyl]benzamide
CID 163531536
benzyl 2-[[(2R,3S)-5-oxo-2-propan-2-yloxyoxolan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 66870592
7-(methylamino)-6,10-dioxo-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 22955279
(2R)-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]-2-methyl-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-1-carboxamide
CID 57001317

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]-N-(3-phenylpropanoyl)butanamide?
The IUPAC name of (2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]-N-(3-phenylpropanoyl)butanamide (CID 22854685) is (2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]-N-(3-phenylpropanoyl)butanamide.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]-N-(3-phenylpropanoyl)butanamide?
The canonical SMILES for (2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]-N-(3-phenylpropanoyl)butanamide is CC(C)[C@H](N)C(=O)N(C(=O)CCc1ccccc1)[C@@H](C)C(=O)NC1CC(=O)OC1OCc1ccccc1.
What is the InChIKey of (2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]-N-(3-phenylpropanoyl)butanamide?
The InChIKey is HTMSHWGJEYUMSF-BYERWQJDSA-N. The full InChI is InChI=1S/C28H35N3O6/c1-18(2)25(29)27(35)31(23(32)15-14-20-10-6-4-7-11-20)19(3)26(34)30-22-16-24(33)37-28(22)36-17-21-12-8-5-9-13-21/h4-13,18-19,22,25,28H,14-17,29H2,1-3H3,(H,30,34)/t19-,22?,25-,28?/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]-N-(3-phenylpropanoyl)butanamide?
(2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]-N-(3-phenylpropanoyl)butanamide has a molecular weight of 509.60 g/mol, XLogP of 2.32, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]-N-(3-phenylpropanoyl)butanamide is sourced from PubChem (CID 22854685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).