(3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid

C36H44N6O6S2 — CID 59721232

IUPAC(3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid
SMILESCC(C)c1nc(CN(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C36H44N6O6S2/c1-24(2)34-39-29(22-49-34)20-42(3)35(46)41-31(18-32(43)44)33(45)38-27(16-25-10-6-4-7-11-25)14-15-28(17-26-12-8-5-9-13-26)40-36(47)48-21-30-19-37-23-50-30/h4-13,19,22-24,27-28,31H,14-18,20-21H2,1-3H3,(H,38,45)(H,40,47)(H,41,46)(H,43,44)/t27-,28-,31+/m1/s1
InChIKeyLGNYHLQWWSCHTL-WUNLWTINSA-N
MW720.92 g/mol
LogP5.75
Rot. Bonds18

About (3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid (PubChem CID 59721232) has the molecular formula C36H44N6O6S2 and a molecular weight of 720.92 g/mol. Its IUPAC name is (3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid
PubChem CID59721232
Molecular FormulaC36H44N6O6S2
Molecular Weight720.92 g/mol
Exact Mass720.28
IUPAC Name(3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid
SMILESCC(C)c1nc(CN(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C36H44N6O6S2/c1-24(2)34-39-29(22-49-34)20-42(3)35(46)41-31(18-32(43)44)33(45)38-27(16-25-10-6-4-7-11-25)14-15-28(17-26-12-8-5-9-13-26)40-36(47)48-21-30-19-37-23-50-30/h4-13,19,22-24,27-28,31H,14-18,20-21H2,1-3H3,(H,38,45)(H,40,47)(H,41,46)(H,43,44)/t27-,28-,31+/m1/s1
InChIKeyLGNYHLQWWSCHTL-WUNLWTINSA-N
XLogP5.75
TPSA162.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.92
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

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N~2~-(Methyl{[2-(Propan-2-Yl)-1,3-Thiazol-4-Yl]methyl}carbamoyl)-N-[(2r,5s)-1-Phenyl-5-{[(1,3-Thiazol-5-Ylmethoxy)carbonyl]amino}octan-2-Yl]-L-Valinamide
CID 59721405
disodium;[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxymethyl phosphate
CID 11528029
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 16760215
thiazol-5-ylmethyl N-[(1R,4R)-1-benzyl-4-[[(2S)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]carbamate
CID 23658550
thiazol-5-ylmethyl N-[(1R,4R)-4-[[(2S)-4-acetamido-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]butanoyl]amino]-1-benzyl-5-phenyl-pentyl]carbamate
CID 24953255
Disodium N1-((1S,3S,4S)-1-Benzyl-5-phenyl-3-[1-(phosphonatooxy)butoxy]-4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}pentyl)-N2-{[[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino]carbonyl}-L-valinamide
CID 42637659
disodium;1-[(2S,3S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxyethyl phosphate
CID 42637858
Disodium N1-((1S,3S,4S)-1-benzyl-3-[2-methyl-1-(phosphonatooxy)propoxy]-5-phenyl-4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}pentyl)-N2-{[[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino]carbonyl}-L-valinamide
CID 42637931
thiazol-5-ylmethyl N-benzyl-N-[(3S)-3-[[(2S)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-4-phenyl-butyl]carbamate
CID 44132271
thiazol-5-ylmethyl N-[(1S,4S)-4-[[(2S)-4-acetamido-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]butanoyl]amino]-1-benzyl-5-phenyl-pentyl]carbamate
CID 56948248

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid (CID 59721232) is (3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid is CC(C)c1nc(CN(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.
What is the InChIKey of (3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid?
The InChIKey is LGNYHLQWWSCHTL-WUNLWTINSA-N. The full InChI is InChI=1S/C36H44N6O6S2/c1-24(2)34-39-29(22-49-34)20-42(3)35(46)41-31(18-32(43)44)33(45)38-27(16-25-10-6-4-7-11-25)14-15-28(17-26-12-8-5-9-13-26)40-36(47)48-21-30-19-37-23-50-30/h4-13,19,22-24,27-28,31H,14-18,20-21H2,1-3H3,(H,38,45)(H,40,47)(H,41,46)(H,43,44)/t27-,28-,31+/m1/s1.
What are the key properties of (3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid has a molecular weight of 720.92 g/mol, XLogP of 5.75, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59721232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).