(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-(2-methylpropanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid

C40H61N5O7S — CID 118949873

About (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-(2-methylpropanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid

(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-(2-methylpropanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid (PubChem CID 118949873) has the molecular formula C40H61N5O7S and a molecular weight of 756.02 g/mol. Its IUPAC name is (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-(2-methylpropanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-(2-methylpropanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
• PubChem CID: 118949873
• Molecular Formula: C40H61N5O7S
• Molecular Weight: 756.02 g/mol
• Exact Mass: 755.43
• IUPAC Name: (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-(2-methylpropanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(=O)C(C)C)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C40H61N5O7S/c1-10-26(6)34(43-36(47)31-18-14-15-19-44(31)8)38(48)45(9)32(24(2)3)22-33(52-40(51)25(4)5)37-42-30(23-53-37)35(46)41-29(20-27(7)39(49)50)21-28-16-12-11-13-17-28/h11-13,16-17,23-27,29,31-34H,10,14-15,18-22H2,1-9H3,(H,41,46)(H,43,47)(H,49,50)/t26-,27-,29+,31+,32+,33+,34-/m0/s1
• InChIKey: VDHJYQRDDATOSW-PUJOPEOLSA-N
• XLogP: 5.72
• TPSA: 158.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.02
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-(2-methylpropanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid (CID 118949873) is (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-(2-methylpropanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid.

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

The canonical SMILES for (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-(2-methylpropanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(=O)C(C)C)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.

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

The InChIKey is VDHJYQRDDATOSW-PUJOPEOLSA-N. The full InChI is InChI=1S/C40H61N5O7S/c1-10-26(6)34(43-36(47)31-18-14-15-19-44(31)8)38(48)45(9)32(24(2)3)22-33(52-40(51)25(4)5)37-42-30(23-53-37)35(46)41-29(20-27(7)39(49)50)21-28-16-12-11-13-17-28/h11-13,16-17,23-27,29,31-34H,10,14-15,18-22H2,1-9H3,(H,41,46)(H,43,47)(H,49,50)/t26-,27-,29+,31+,32+,33+,34-/m0/s1.

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

(2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-(2-methylpropanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid has a molecular weight of 756.02 g/mol, XLogP of 5.72, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-(2-methylpropanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoic acid is sourced from PubChem (CID 118949873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).