(2S)-2-[[(Z)-N'-(1,3-benzothiazol-2-yl)-N-(2-phenylacetyl)carbamimidoyl]carbamoylamino]-4-methylpentanoic acid

C23H25N5O4S — CID 177437908

IUPAC(2S)-2-[[(Z)-N'-(1,3-benzothiazol-2-yl)-N-(2-phenylacetyl)carbamimidoyl]carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N/C(=N\c1nc2ccccc2s1)NC(=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H25N5O4S/c1-14(2)12-17(20(30)31)24-22(32)27-21(26-19(29)13-15-8-4-3-5-9-15)28-23-25-16-10-6-7-11-18(16)33-23/h3-11,14,17H,12-13H2,1-2H3,(H,30,31)(H3,24,25,26,27,28,29,32)/t17-/m0/s1
InChIKeyYXRJHRLWSXEWGC-KRWDZBQOSA-N
MW467.55 g/mol
LogP3.44
Rot. Bonds7

About (2S)-2-[[(Z)-N'-(1,3-benzothiazol-2-yl)-N-(2-phenylacetyl)carbamimidoyl]carbamoylamino]-4-methylpentanoic acid

(2S)-2-[[(Z)-N'-(1,3-benzothiazol-2-yl)-N-(2-phenylacetyl)carbamimidoyl]carbamoylamino]-4-methylpentanoic acid (PubChem CID 177437908) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is (2S)-2-[[(Z)-N'-(1,3-benzothiazol-2-yl)-N-(2-phenylacetyl)carbamimidoyl]carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(Z)-N'-(1,3-benzothiazol-2-yl)-N-(2-phenylacetyl)carbamimidoyl]carbamoylamino]-4-methylpentanoic acid
PubChem CID177437908
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Name(2S)-2-[[(Z)-N'-(1,3-benzothiazol-2-yl)-N-(2-phenylacetyl)carbamimidoyl]carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N/C(=N\c1nc2ccccc2s1)NC(=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H25N5O4S/c1-14(2)12-17(20(30)31)24-22(32)27-21(26-19(29)13-15-8-4-3-5-9-15)28-23-25-16-10-6-7-11-18(16)33-23/h3-11,14,17H,12-13H2,1-2H3,(H,30,31)(H3,24,25,26,27,28,29,32)/t17-/m0/s1
InChIKeyYXRJHRLWSXEWGC-KRWDZBQOSA-N
XLogP3.44
TPSA132.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
(2R)-4-methyl-2-(2-phenylethylcarbamoylamino)pentanoic acid
CID 78976234
4-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentanoic acid
CID 18070230
(2R)-4-methyl-2-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid
CID 119363922
(2R)-4-methyl-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 92928991
4-methyl-2-(2-phenylpropylcarbamoylamino)pentanoic acid
CID 103994328
(2R)-4-methyl-2-(2-phenylpropylcarbamoylamino)pentanoic acid
CID 104591974
(2R)-4-methyl-2-(3-phenylmethoxypropanoylamino)pentanoic acid
CID 119363955
(2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride
CID 86747677
(2S)-2-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid
CID 119361483
1,3-benzothiazol-2-ylmethyl (2R)-2-(carbamoylamino)-4-methylpentanoate
CID 7133814
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide
CID 1344774

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z)-N'-(1,3-benzothiazol-2-yl)-N-(2-phenylacetyl)carbamimidoyl]carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(Z)-N'-(1,3-benzothiazol-2-yl)-N-(2-phenylacetyl)carbamimidoyl]carbamoylamino]-4-methylpentanoic acid (CID 177437908) is (2S)-2-[[(Z)-N'-(1,3-benzothiazol-2-yl)-N-(2-phenylacetyl)carbamimidoyl]carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(Z)-N'-(1,3-benzothiazol-2-yl)-N-(2-phenylacetyl)carbamimidoyl]carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(Z)-N'-(1,3-benzothiazol-2-yl)-N-(2-phenylacetyl)carbamimidoyl]carbamoylamino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)N/C(=N\c1nc2ccccc2s1)NC(=O)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(Z)-N'-(1,3-benzothiazol-2-yl)-N-(2-phenylacetyl)carbamimidoyl]carbamoylamino]-4-methylpentanoic acid?
The InChIKey is YXRJHRLWSXEWGC-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-14(2)12-17(20(30)31)24-22(32)27-21(26-19(29)13-15-8-4-3-5-9-15)28-23-25-16-10-6-7-11-18(16)33-23/h3-11,14,17H,12-13H2,1-2H3,(H,30,31)(H3,24,25,26,27,28,29,32)/t17-/m0/s1.
What are the key properties of (2S)-2-[[(Z)-N'-(1,3-benzothiazol-2-yl)-N-(2-phenylacetyl)carbamimidoyl]carbamoylamino]-4-methylpentanoic acid?
(2S)-2-[[(Z)-N'-(1,3-benzothiazol-2-yl)-N-(2-phenylacetyl)carbamimidoyl]carbamoylamino]-4-methylpentanoic acid has a molecular weight of 467.55 g/mol, XLogP of 3.44, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z)-N'-(1,3-benzothiazol-2-yl)-N-(2-phenylacetyl)carbamimidoyl]carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 177437908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).