(2S)-2-[[2-(3-chlorophenyl)-2-oxoacetyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide

C22H27ClN6O4S — CID 6857700

IUPAC(2S)-2-[[2-(3-chlorophenyl)-2-oxoacetyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)C(=O)c1cccc(Cl)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIInChI=1S/C22H27ClN6O4S/c1-12(2)16(29-20(33)17(30)13-5-3-6-14(23)11-13)19(32)28-15(7-4-8-27-22(24)25)18(31)21-26-9-10-34-21/h3,5-6,9-12,15-16H,4,7-8H2,1-2H3,(H,28,32)(H,29,33)(H4,24,25,27)/t15-,16-/m0/s1
InChIKeyNZMZDRVEUJTADA-HOTGVXAUSA-N
MW507.02 g/mol
LogP1.54
Rot. Bonds12

About (2S)-2-[[2-(3-chlorophenyl)-2-oxoacetyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide

(2S)-2-[[2-(3-chlorophenyl)-2-oxoacetyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide (PubChem CID 6857700) has the molecular formula C22H27ClN6O4S and a molecular weight of 507.02 g/mol. Its IUPAC name is (2S)-2-[[2-(3-chlorophenyl)-2-oxoacetyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-chlorophenyl)-2-oxoacetyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide
PubChem CID6857700
Molecular FormulaC22H27ClN6O4S
Molecular Weight507.02 g/mol
Exact Mass506.15
IUPAC Name(2S)-2-[[2-(3-chlorophenyl)-2-oxoacetyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)C(=O)c1cccc(Cl)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIInChI=1S/C22H27ClN6O4S/c1-12(2)16(29-20(33)17(30)13-5-3-6-14(23)11-13)19(32)28-15(7-4-8-27-22(24)25)18(31)21-26-9-10-34-21/h3,5-6,9-12,15-16H,4,7-8H2,1-2H3,(H,28,32)(H,29,33)(H4,24,25,27)/t15-,16-/m0/s1
InChIKeyNZMZDRVEUJTADA-HOTGVXAUSA-N
XLogP1.54
TPSA169.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.02
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-chlorophenyl)-2-oxoacetyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[2-(3-chlorophenyl)-2-oxoacetyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide (CID 6857700) is (2S)-2-[[2-(3-chlorophenyl)-2-oxoacetyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(3-chlorophenyl)-2-oxoacetyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[2-(3-chlorophenyl)-2-oxoacetyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide is CC(C)[C@H](NC(=O)C(=O)c1cccc(Cl)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1.
What is the InChIKey of (2S)-2-[[2-(3-chlorophenyl)-2-oxoacetyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide?
The InChIKey is NZMZDRVEUJTADA-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H27ClN6O4S/c1-12(2)16(29-20(33)17(30)13-5-3-6-14(23)11-13)19(32)28-15(7-4-8-27-22(24)25)18(31)21-26-9-10-34-21/h3,5-6,9-12,15-16H,4,7-8H2,1-2H3,(H,28,32)(H,29,33)(H4,24,25,27)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-chlorophenyl)-2-oxoacetyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide?
(2S)-2-[[2-(3-chlorophenyl)-2-oxoacetyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide has a molecular weight of 507.02 g/mol, XLogP of 1.54, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-chlorophenyl)-2-oxoacetyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 6857700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).