(2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-6-imino-N-[(4-methoxyphenyl)methyl]-5-oxohexanamide

C21H28N4O5 — CID 167000282

IUPAC(2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-6-imino-N-[(4-methoxyphenyl)methyl]-5-oxohexanamide
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](NC(C)=O)C1CC1)C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C21H28N4O5/c1-13(26)24-19(15-5-6-15)21(29)25-18(10-7-16(27)11-22)20(28)23-12-14-3-8-17(30-2)9-4-14/h3-4,8-9,11,15,18-19,22H,5-7,10,12H2,1-2H3,(H,23,28)(H,24,26)(H,25,29)/b22-11+/t18-,19-/m0/s1
InChIKeyNFCSJOCHTIJLQB-RCTBGBINSA-N
MW416.48 g/mol
LogP0.71
Rot. Bonds12

About (2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-6-imino-N-[(4-methoxyphenyl)methyl]-5-oxohexanamide

(2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-6-imino-N-[(4-methoxyphenyl)methyl]-5-oxohexanamide (PubChem CID 167000282) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-6-imino-N-[(4-methoxyphenyl)methyl]-5-oxohexanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-6-imino-N-[(4-methoxyphenyl)methyl]-5-oxohexanamide
PubChem CID167000282
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name(2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-6-imino-N-[(4-methoxyphenyl)methyl]-5-oxohexanamide
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](NC(C)=O)C1CC1)C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C21H28N4O5/c1-13(26)24-19(15-5-6-15)21(29)25-18(10-7-16(27)11-22)20(28)23-12-14-3-8-17(30-2)9-4-14/h3-4,8-9,11,15,18-19,22H,5-7,10,12H2,1-2H3,(H,23,28)(H,24,26)(H,25,29)/b22-11+/t18-,19-/m0/s1
InChIKeyNFCSJOCHTIJLQB-RCTBGBINSA-N
XLogP0.71
TPSA137.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-N-benzyl-6-imino-5-oxohexanamide
CID 167000283
(2S)-2-[[(2S)-2-acetamido-3-cyclopentylpropanoyl]amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167001122
(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167000910
(4S)-4-acetamido-5-[[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid
CID 167000598
(2S)-2-[[(2S)-2-acetamido-2-phenylacetyl]amino]-6-imino-N-[(4-methylphenyl)methyl]-5-oxohexanamide
CID 167000292
(2S)-2-acetamido-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]butanediamide
CID 167000058
1-acetamido-N-[(2S)-1-(benzylamino)-6-imino-1,5-dioxohexan-2-yl]cyclopentane-1-carboxamide
CID 167000800
(2S)-1-acetyl-N-[(2S)-1-[(4-fluorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]pyrrolidine-2-carboxamide
CID 167001056
(2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[(2S)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]-5-oxohexanamide
CID 167000044
1-amino-N-[(2S)-1-[(4-chlorophenyl)methylamino]-6-imino-1,5-dioxohexan-2-yl]cyclopentane-1-carboxamide
CID 167001137
(2S)-2-[(2-acetamido-2-ethylbutanoyl)amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167001121
(2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[(2S)-3-methyl-2-(propanoylamino)pentanoyl]amino]-5-oxohexanamide
CID 167000546

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-6-imino-N-[(4-methoxyphenyl)methyl]-5-oxohexanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-6-imino-N-[(4-methoxyphenyl)methyl]-5-oxohexanamide (CID 167000282) is (2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-6-imino-N-[(4-methoxyphenyl)methyl]-5-oxohexanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-6-imino-N-[(4-methoxyphenyl)methyl]-5-oxohexanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-6-imino-N-[(4-methoxyphenyl)methyl]-5-oxohexanamide is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](NC(C)=O)C1CC1)C(=O)NCc1ccc(OC)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-6-imino-N-[(4-methoxyphenyl)methyl]-5-oxohexanamide?
The InChIKey is NFCSJOCHTIJLQB-RCTBGBINSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-13(26)24-19(15-5-6-15)21(29)25-18(10-7-16(27)11-22)20(28)23-12-14-3-8-17(30-2)9-4-14/h3-4,8-9,11,15,18-19,22H,5-7,10,12H2,1-2H3,(H,23,28)(H,24,26)(H,25,29)/b22-11+/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-6-imino-N-[(4-methoxyphenyl)methyl]-5-oxohexanamide?
(2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-6-imino-N-[(4-methoxyphenyl)methyl]-5-oxohexanamide has a molecular weight of 416.48 g/mol, XLogP of 0.71, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-6-imino-N-[(4-methoxyphenyl)methyl]-5-oxohexanamide is sourced from PubChem (CID 167000282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).