(2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid

C45H62N4O7S — CID 158927688

About (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid

(2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid (PubChem CID 158927688) has the molecular formula C45H62N4O7S and a molecular weight of 803.08 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
• PubChem CID: 158927688
• Molecular Formula: C45H62N4O7S
• Molecular Weight: 803.08 g/mol
• Exact Mass: 802.43
• IUPAC Name: (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
• SMILES: CCC(C)[C@H](CC(=O)C1CCCCN1C)C(=O)N(C)C(C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C[C@H](C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C45H62N4O7S/c1-9-29(4)36(25-40(51)38-17-13-14-22-48(38)7)44(53)49(8)39(28(2)3)26-41(56-31(6)50)43-47-37(27-57-43)42(52)46-35(23-30(5)45(54)55)24-32-18-20-34(21-19-32)33-15-11-10-12-16-33/h10-12,15-16,18-21,27-30,35-36,38-39,41H,9,13-14,17,22-26H2,1-8H3,(H,46,52)(H,54,55)/t29?,30-,35+,36-,38?,39?,41+/m0/s1
• InChIKey: WJWFDDXYVBOBTD-HMIVVJPLSA-N
• XLogP: 7.85
• TPSA: 146.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.08
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid?

The IUPAC name of (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid (CID 158927688) is (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid.

What is the SMILES notation for (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid?

The canonical SMILES for (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid is CCC(C)[C@H](CC(=O)C1CCCCN1C)C(=O)N(C)C(C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C[C@H](C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid?

The InChIKey is WJWFDDXYVBOBTD-HMIVVJPLSA-N. The full InChI is InChI=1S/C45H62N4O7S/c1-9-29(4)36(25-40(51)38-17-13-14-22-48(38)7)44(53)49(8)39(28(2)3)26-41(56-31(6)50)43-47-37(27-57-43)42(52)46-35(23-30(5)45(54)55)24-32-18-20-34(21-19-32)33-15-11-10-12-16-33/h10-12,15-16,18-21,27-30,35-36,38-39,41H,9,13-14,17,22-26H2,1-8H3,(H,46,52)(H,54,55)/t29?,30-,35+,36-,38?,39?,41+/m0/s1.

What are the key properties of (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid?

(2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid has a molecular weight of 803.08 g/mol, XLogP of 7.85, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid is sourced from PubChem (CID 158927688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).