[(2S)-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]-3-oxopropyl]carbamic acid

C33H51N7O7S — CID 68616654

About [(2S)-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]-3-oxopropyl]carbamic acid

[(2S)-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]-3-oxopropyl]carbamic acid (PubChem CID 68616654) has the molecular formula C33H51N7O7S and a molecular weight of 689.88 g/mol. Its IUPAC name is [(2S)-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]-3-oxopropyl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]-3-oxopropyl]carbamic acid
• PubChem CID: 68616654
• Molecular Formula: C33H51N7O7S
• Molecular Weight: 689.88 g/mol
• Exact Mass: 689.36
• IUPAC Name: [(2S)-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]-3-oxopropyl]carbamic acid
• SMILES: Cc1csc(C[C@H](C)C(=O)N[C@@H](CNC(=O)O)C(=O)N[C@@H](CC(C)C)[C@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc2ccncc2)C(C)C)n1
• InChI: InChI=1S/C33H51N7O7S/c1-18(2)12-24(38-31(44)25(16-36-33(46)47)39-29(42)21(6)14-27-37-22(7)17-48-27)26(41)13-20(5)30(43)40-28(19(3)4)32(45)35-15-23-8-10-34-11-9-23/h8-11,17-21,24-26,28,36,41H,12-16H2,1-7H3,(H,35,45)(H,38,44)(H,39,42)(H,40,43)(H,46,47)/t20-,21+,24+,25+,26-,28+/m1/s1
• InChIKey: DYGQPOPDWYZALG-HBNCIFLCSA-N
• XLogP: 2.15
• TPSA: 211.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.88
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]-3-oxopropyl]carbamic acid?

The IUPAC name of [(2S)-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]-3-oxopropyl]carbamic acid (CID 68616654) is [(2S)-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]-3-oxopropyl]carbamic acid.

What is the SMILES notation for [(2S)-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]-3-oxopropyl]carbamic acid?

The canonical SMILES for [(2S)-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]-3-oxopropyl]carbamic acid is Cc1csc(C[C@H](C)C(=O)N[C@@H](CNC(=O)O)C(=O)N[C@@H](CC(C)C)[C@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc2ccncc2)C(C)C)n1.

What is the InChIKey of [(2S)-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]-3-oxopropyl]carbamic acid?

The InChIKey is DYGQPOPDWYZALG-HBNCIFLCSA-N. The full InChI is InChI=1S/C33H51N7O7S/c1-18(2)12-24(38-31(44)25(16-36-33(46)47)39-29(42)21(6)14-27-37-22(7)17-48-27)26(41)13-20(5)30(43)40-28(19(3)4)32(45)35-15-23-8-10-34-11-9-23/h8-11,17-21,24-26,28,36,41H,12-16H2,1-7H3,(H,35,45)(H,38,44)(H,39,42)(H,40,43)(H,46,47)/t20-,21+,24+,25+,26-,28+/m1/s1.

What are the key properties of [(2S)-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]-3-oxopropyl]carbamic acid?

[(2S)-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]-3-oxopropyl]carbamic acid has a molecular weight of 689.88 g/mol, XLogP of 2.15, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[[(4S,5R,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[(2S)-2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]-3-oxopropyl]carbamic acid is sourced from PubChem (CID 68616654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).