(2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(2S)-1-(6-methyl-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-3-(4-methylphenyl)-1-oxopropan-2-yl]propanamide

C32H38N6O4 — CID 142167742

IUPAC(2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(2S)-1-(6-methyl-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-3-(4-methylphenyl)-1-oxopropan-2-yl]propanamide
SMILESC=C1Nc2ccc(C)cc2C2(CCN(C(=O)[C@H](Cc3ccc(C)cc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(C)=O)CC2)O1
InChIInChI=1S/C32H38N6O4/c1-20-5-8-24(9-6-20)16-29(37-30(40)28(35-22(3)39)17-25-18-33-19-34-25)31(41)38-13-11-32(12-14-38)26-15-21(2)7-10-27(26)36-23(4)42-32/h5-10,15,18-19,28-29,36H,4,11-14,16-17H2,1-3H3,(H,33,34)(H,35,39)(H,37,40)/t28-,29-/m0/s1
InChIKeyZMDWGRNKGFEDBU-VMPREFPWSA-N
MW570.69 g/mol
LogP3.23
Rot. Bonds8

About (2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(2S)-1-(6-methyl-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-3-(4-methylphenyl)-1-oxopropan-2-yl]propanamide

(2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(2S)-1-(6-methyl-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-3-(4-methylphenyl)-1-oxopropan-2-yl]propanamide (PubChem CID 142167742) has the molecular formula C32H38N6O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(2S)-1-(6-methyl-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-3-(4-methylphenyl)-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(2S)-1-(6-methyl-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-3-(4-methylphenyl)-1-oxopropan-2-yl]propanamide
PubChem CID142167742
Molecular FormulaC32H38N6O4
Molecular Weight570.69 g/mol
Exact Mass570.30
IUPAC Name(2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(2S)-1-(6-methyl-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-3-(4-methylphenyl)-1-oxopropan-2-yl]propanamide
SMILESC=C1Nc2ccc(C)cc2C2(CCN(C(=O)[C@H](Cc3ccc(C)cc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(C)=O)CC2)O1
InChIInChI=1S/C32H38N6O4/c1-20-5-8-24(9-6-20)16-29(37-30(40)28(35-22(3)39)17-25-18-33-19-34-25)31(41)38-13-11-32(12-14-38)26-15-21(2)7-10-27(26)36-23(4)42-32/h5-10,15,18-19,28-29,36H,4,11-14,16-17H2,1-3H3,(H,33,34)(H,35,39)(H,37,40)/t28-,29-/m0/s1
InChIKeyZMDWGRNKGFEDBU-VMPREFPWSA-N
XLogP3.23
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.69
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(2S)-1-(6-methyl-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-3-(4-methylphenyl)-1-oxopropan-2-yl]propanamide with MolForge

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Related Compounds

2-acetamido-N-[1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
CID 21303292
N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-2-yl]acetamide
CID 90647724
(2S)-2-[2-[[(2R)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 101464053
(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-(4-iodophenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoic acid
CID 175979176
3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 16778480
2-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide
CID 23277320
(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 162672755
N-[(2S)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]acetamide
CID 118791022
N-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(4-pyridin-3-yloxypiperidin-1-yl)propan-2-yl]acetamide
CID 91830232
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18492201
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18236123
(2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide
CID 101442129

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(2S)-1-(6-methyl-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-3-(4-methylphenyl)-1-oxopropan-2-yl]propanamide?
The IUPAC name of (2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(2S)-1-(6-methyl-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-3-(4-methylphenyl)-1-oxopropan-2-yl]propanamide (CID 142167742) is (2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(2S)-1-(6-methyl-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-3-(4-methylphenyl)-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(2S)-1-(6-methyl-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-3-(4-methylphenyl)-1-oxopropan-2-yl]propanamide?
The canonical SMILES for (2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(2S)-1-(6-methyl-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-3-(4-methylphenyl)-1-oxopropan-2-yl]propanamide is C=C1Nc2ccc(C)cc2C2(CCN(C(=O)[C@H](Cc3ccc(C)cc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(C)=O)CC2)O1.
What is the InChIKey of (2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(2S)-1-(6-methyl-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-3-(4-methylphenyl)-1-oxopropan-2-yl]propanamide?
The InChIKey is ZMDWGRNKGFEDBU-VMPREFPWSA-N. The full InChI is InChI=1S/C32H38N6O4/c1-20-5-8-24(9-6-20)16-29(37-30(40)28(35-22(3)39)17-25-18-33-19-34-25)31(41)38-13-11-32(12-14-38)26-15-21(2)7-10-27(26)36-23(4)42-32/h5-10,15,18-19,28-29,36H,4,11-14,16-17H2,1-3H3,(H,33,34)(H,35,39)(H,37,40)/t28-,29-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(2S)-1-(6-methyl-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-3-(4-methylphenyl)-1-oxopropan-2-yl]propanamide?
(2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(2S)-1-(6-methyl-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-3-(4-methylphenyl)-1-oxopropan-2-yl]propanamide has a molecular weight of 570.69 g/mol, XLogP of 3.23, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(1H-imidazol-5-yl)-N-[(2S)-1-(6-methyl-2-methylidenespiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-3-(4-methylphenyl)-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 142167742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).