3-[[(2S)-2-[[2-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid

C29H29N5O5S — CID 139938024

IUPAC3-[[(2S)-2-[[2-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid
SMILESC[C@H](NC(=O)Cc1csc(NC(=O)NCc2ccccc2)n1)C(=O)NC(CC(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C29H29N5O5S/c1-18(27(38)33-24(15-26(36)37)22-12-11-20-9-5-6-10-21(20)13-22)31-25(35)14-23-17-40-29(32-23)34-28(39)30-16-19-7-3-2-4-8-19/h2-13,17-18,24H,14-16H2,1H3,(H,31,35)(H,33,38)(H,36,37)(H2,30,32,34,39)/t18-,24?/m0/s1
InChIKeyCYCKVBPTIFDSLX-VEXWJQHLSA-N
MW559.65 g/mol
LogP4.00
Rot. Bonds11

About 3-[[(2S)-2-[[2-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid

3-[[(2S)-2-[[2-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid (PubChem CID 139938024) has the molecular formula C29H29N5O5S and a molecular weight of 559.65 g/mol. Its IUPAC name is 3-[[(2S)-2-[[2-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[[2-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid
PubChem CID139938024
Molecular FormulaC29H29N5O5S
Molecular Weight559.65 g/mol
Exact Mass559.19
IUPAC Name3-[[(2S)-2-[[2-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid
SMILESC[C@H](NC(=O)Cc1csc(NC(=O)NCc2ccccc2)n1)C(=O)NC(CC(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C29H29N5O5S/c1-18(27(38)33-24(15-26(36)37)22-12-11-20-9-5-6-10-21(20)13-22)31-25(35)14-23-17-40-29(32-23)34-28(39)30-16-19-7-3-2-4-8-19/h2-13,17-18,24H,14-16H2,1H3,(H,31,35)(H,33,38)(H,36,37)(H2,30,32,34,39)/t18-,24?/m0/s1
InChIKeyCYCKVBPTIFDSLX-VEXWJQHLSA-N
XLogP4.00
TPSA149.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.65
LogP ≤ 54.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 3-[[(2S)-2-[[2-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid with MolForge

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Related Compounds

3-[[(2R)-2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoic acid
CID 139937975
1-benzyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)urea
CID 103616001
4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 18322950
N-benzyl-2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetamide
CID 26841666
N-benzyl-2-naphthalen-2-ylpropanamide
CID 102432446
1-(4-ethyl-1,3-thiazol-2-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 87065383
ethyl 4-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]butanoate
CID 18322926
N-[4-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 41229017
N-[4-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 51213959
N-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 40881647
methyl N-[4-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]carbamate
CID 16883817
2-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 18322900

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[2-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid?
The IUPAC name of 3-[[(2S)-2-[[2-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid (CID 139938024) is 3-[[(2S)-2-[[2-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[[2-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid?
The canonical SMILES for 3-[[(2S)-2-[[2-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid is C[C@H](NC(=O)Cc1csc(NC(=O)NCc2ccccc2)n1)C(=O)NC(CC(=O)O)c1ccc2ccccc2c1.
What is the InChIKey of 3-[[(2S)-2-[[2-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid?
The InChIKey is CYCKVBPTIFDSLX-VEXWJQHLSA-N. The full InChI is InChI=1S/C29H29N5O5S/c1-18(27(38)33-24(15-26(36)37)22-12-11-20-9-5-6-10-21(20)13-22)31-25(35)14-23-17-40-29(32-23)34-28(39)30-16-19-7-3-2-4-8-19/h2-13,17-18,24H,14-16H2,1H3,(H,31,35)(H,33,38)(H,36,37)(H2,30,32,34,39)/t18-,24?/m0/s1.
What are the key properties of 3-[[(2S)-2-[[2-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid?
3-[[(2S)-2-[[2-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid has a molecular weight of 559.65 g/mol, XLogP of 4.00, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[[2-[2-(benzylcarbamoylamino)-1,3-thiazol-4-yl]acetyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid is sourced from PubChem (CID 139938024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).