(2S)-2-[[(2S)-2-acetamido-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-benzyl-6-imino-5-oxohexanamide

C21H25N5O4S — CID 167000778

IUPAC(2S)-2-[[(2S)-2-acetamido-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-benzyl-6-imino-5-oxohexanamide
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1cscn1)NC(C)=O)C(=O)NCc1ccccc1
InChIInChI=1S/C21H25N5O4S/c1-14(27)25-19(9-16-12-31-13-24-16)21(30)26-18(8-7-17(28)10-22)20(29)23-11-15-5-3-2-4-6-15/h2-6,10,12-13,18-19,22H,7-9,11H2,1H3,(H,23,29)(H,25,27)(H,26,30)/b22-10+/t18-,19-/m0/s1
InChIKeyLSQHOKWQSXGISF-GONAZFFLSA-N
MW443.53 g/mol
LogP0.99
Rot. Bonds12

About (2S)-2-[[(2S)-2-acetamido-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-benzyl-6-imino-5-oxohexanamide

(2S)-2-[[(2S)-2-acetamido-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-benzyl-6-imino-5-oxohexanamide (PubChem CID 167000778) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-benzyl-6-imino-5-oxohexanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-benzyl-6-imino-5-oxohexanamide
PubChem CID167000778
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name(2S)-2-[[(2S)-2-acetamido-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-benzyl-6-imino-5-oxohexanamide
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1cscn1)NC(C)=O)C(=O)NCc1ccccc1
InChIInChI=1S/C21H25N5O4S/c1-14(27)25-19(9-16-12-31-13-24-16)21(30)26-18(8-7-17(28)10-22)20(29)23-11-15-5-3-2-4-6-15/h2-6,10,12-13,18-19,22H,7-9,11H2,1H3,(H,23,29)(H,25,27)(H,26,30)/b22-10+/t18-,19-/m0/s1
InChIKeyLSQHOKWQSXGISF-GONAZFFLSA-N
XLogP0.99
TPSA141.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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
(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-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-N-[(4-fluorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167000910
(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)-2-[[(2S)-2-acetamido-3-cyclopentylpropanoyl]amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167001122
(2S)-2-[(2-acetamidoacetyl)amino]-N-[(4-chlorophenyl)methyl]-6-imino-5-oxohexanamide
CID 167000065
2-acetamido-3-(1,3-thiazol-4-yl)propanoic acid
CID 15018091
(2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[(2S)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]-5-oxohexanamide
CID 167000044
(2S)-2-[[(2S)-2-acetamido-2-cyclopropylacetyl]amino]-6-imino-N-[(4-methoxyphenyl)methyl]-5-oxohexanamide
CID 167000282
(2S)-N-[(4-fluorophenyl)methyl]-6-imino-2-[[(2S)-4-methyl-2-(propanoylamino)pentanoyl]amino]-5-oxohexanamide
CID 167000721

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-benzyl-6-imino-5-oxohexanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-benzyl-6-imino-5-oxohexanamide (CID 167000778) is (2S)-2-[[(2S)-2-acetamido-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-benzyl-6-imino-5-oxohexanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-benzyl-6-imino-5-oxohexanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-benzyl-6-imino-5-oxohexanamide is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1cscn1)NC(C)=O)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-benzyl-6-imino-5-oxohexanamide?
The InChIKey is LSQHOKWQSXGISF-GONAZFFLSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-14(27)25-19(9-16-12-31-13-24-16)21(30)26-18(8-7-17(28)10-22)20(29)23-11-15-5-3-2-4-6-15/h2-6,10,12-13,18-19,22H,7-9,11H2,1H3,(H,23,29)(H,25,27)(H,26,30)/b22-10+/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-benzyl-6-imino-5-oxohexanamide?
(2S)-2-[[(2S)-2-acetamido-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-benzyl-6-imino-5-oxohexanamide has a molecular weight of 443.53 g/mol, XLogP of 0.99, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-3-(1,3-thiazol-4-yl)propanoyl]amino]-N-benzyl-6-imino-5-oxohexanamide is sourced from PubChem (CID 167000778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).