(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid

C41H67N5O7S — CID 130456455

About (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid (PubChem CID 130456455) has the molecular formula C41H67N5O7S and a molecular weight of 774.08 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
• PubChem CID: 130456455
• Molecular Formula: C41H67N5O7S
• Molecular Weight: 774.08 g/mol
• Exact Mass: 773.48
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
• SMILES: CCCCN(C)CC(=O)N[C@H](C(=O)N(CCC)[C@H](C[C@@H](OCCC)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)O)cs1)C(C)C)[C@@H](C)CC
• InChI: InChI=1S/C41H67N5O7S/c1-10-14-20-45(9)25-36(48)44-37(28(7)13-4)40(50)46(19-11-2)34(27(5)6)24-35(53-21-12-3)39-43-33(26-54-39)38(49)42-31(22-29(8)41(51)52)23-30-15-17-32(47)18-16-30/h15-18,26-29,31,34-35,37,47H,10-14,19-25H2,1-9H3,(H,42,49)(H,44,48)(H,51,52)/t28-,29-,31+,34+,35+,37-/m0/s1
• InChIKey: MOCRLIPEZZBHTC-GMPRLLGASA-N
• XLogP: 6.68
• TPSA: 161.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.08
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	4
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]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid?

The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid (CID 130456455) is (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic 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]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid?

The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid is CCCCN(C)CC(=O)N[C@H](C(=O)N(CCC)[C@H](C[C@@H](OCCC)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)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]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid?

The InChIKey is MOCRLIPEZZBHTC-GMPRLLGASA-N. The full InChI is InChI=1S/C41H67N5O7S/c1-10-14-20-45(9)25-36(48)44-37(28(7)13-4)40(50)46(19-11-2)34(27(5)6)24-35(53-21-12-3)39-43-33(26-54-39)38(49)42-31(22-29(8)41(51)52)23-30-15-17-32(47)18-16-30/h15-18,26-29,31,34-35,37,47H,10-14,19-25H2,1-9H3,(H,42,49)(H,44,48)(H,51,52)/t28-,29-,31+,34+,35+,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]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid?

(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[2-[butyl(methyl)amino]acetyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid has a molecular weight of 774.08 g/mol, XLogP of 6.68, 26 rotatable bonds, 4 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]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid is sourced from PubChem (CID 130456455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).