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

C45H63N5O7S — CID 67624020

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

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid (PubChem CID 67624020) has the molecular formula C45H63N5O7S and a molecular weight of 818.09 g/mol. Its IUPAC name is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
• PubChem CID: 67624020
• Molecular Formula: C45H63N5O7S
• Molecular Weight: 818.09 g/mol
• Exact Mass: 817.44
• IUPAC Name: (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
• SMILES: CCCN(C(=O)C(NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H](CCC(=O)O)Cc2ccc(-c3ccccc3)cc2)cs1)C(C)C
• InChI: InChI=1S/C45H63N5O7S/c1-8-24-50(45(56)41(30(5)9-2)48-43(55)37-17-13-14-25-49(37)7)38(29(3)4)27-39(57-31(6)51)44-47-36(28-58-44)42(54)46-35(22-23-40(52)53)26-32-18-20-34(21-19-32)33-15-11-10-12-16-33/h10-12,15-16,18-21,28-30,35,37-39,41H,8-9,13-14,17,22-27H2,1-7H3,(H,46,54)(H,48,55)(H,52,53)/t30-,35+,37+,38+,39+,41?/m0/s1
• InChIKey: UYSXLVIOFMTTFA-ZWUQBXLVSA-N
• XLogP: 7.29
• TPSA: 158.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.09
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid (CID 67624020) is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid.

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

The canonical SMILES for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid is CCCN(C(=O)C(NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H](CCC(=O)O)Cc2ccc(-c3ccccc3)cc2)cs1)C(C)C.

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

The InChIKey is UYSXLVIOFMTTFA-ZWUQBXLVSA-N. The full InChI is InChI=1S/C45H63N5O7S/c1-8-24-50(45(56)41(30(5)9-2)48-43(55)37-17-13-14-25-49(37)7)38(29(3)4)27-39(57-31(6)51)44-47-36(28-58-44)42(54)46-35(22-23-40(52)53)26-32-18-20-34(21-19-32)33-15-11-10-12-16-33/h10-12,15-16,18-21,28-30,35,37-39,41H,8-9,13-14,17,22-27H2,1-7H3,(H,46,54)(H,48,55)(H,52,53)/t30-,35+,37+,38+,39+,41?/m0/s1.

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

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid has a molecular weight of 818.09 g/mol, XLogP of 7.29, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid is sourced from PubChem (CID 67624020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).