(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-(3-methylbutanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

C41H65N5O7S — CID 130382834

About (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-(3-methylbutanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-(3-methylbutanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 130382834) has the molecular formula C41H65N5O7S and a molecular weight of 772.07 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-(3-methylbutanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-(3-methylbutanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• PubChem CID: 130382834
• Molecular Formula: C41H65N5O7S
• Molecular Weight: 772.07 g/mol
• Exact Mass: 771.46
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-(3-methylbutanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• SMILES: CCCCN(C)CC(=O)N[C@H](C(=O)N(C)[C@H](C[C@@H](OC(=O)CC(C)C)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C)[C@@H](C)CC
• InChI: InChI=1S/C41H65N5O7S/c1-11-13-19-45(9)24-35(47)44-37(28(7)12-2)40(50)46(10)33(27(5)6)23-34(53-36(48)20-26(3)4)39-43-32(25-54-39)38(49)42-31(21-29(8)41(51)52)22-30-17-15-14-16-18-30/h14-18,25-29,31,33-34,37H,11-13,19-24H2,1-10H3,(H,42,49)(H,44,47)(H,51,52)/t28-,29-,31+,33+,34+,37-/m0/s1
• InChIKey: OEGDPDWWJYRCFS-HUEUMREJSA-N
• XLogP: 6.36
• TPSA: 158.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.07
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-(3-methylbutanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-(3-methylbutanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 130382834) is (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-(3-methylbutanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-(3-methylbutanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-(3-methylbutanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is CCCCN(C)CC(=O)N[C@H](C(=O)N(C)[C@H](C[C@@H](OC(=O)CC(C)C)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C)[C@@H](C)CC.

What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-(3-methylbutanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The InChIKey is OEGDPDWWJYRCFS-HUEUMREJSA-N. The full InChI is InChI=1S/C41H65N5O7S/c1-11-13-19-45(9)24-35(47)44-37(28(7)12-2)40(50)46(10)33(27(5)6)23-34(53-36(48)20-26(3)4)39-43-32(25-54-39)38(49)42-31(21-29(8)41(51)52)22-30-17-15-14-16-18-30/h14-18,25-29,31,33-34,37H,11-13,19-24H2,1-10H3,(H,42,49)(H,44,47)(H,51,52)/t28-,29-,31+,33+,34+,37-/m0/s1.

What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-(3-methylbutanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-(3-methylbutanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 772.07 g/mol, XLogP of 6.36, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-(3-methylbutanoyloxy)pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 130382834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).