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

C40H65N5O6S — CID 118284106

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

(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 118284106) has the molecular formula C40H65N5O6S and a molecular weight of 744.06 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-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-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• PubChem CID: 118284106
• Molecular Formula: C40H65N5O6S
• Molecular Weight: 744.06 g/mol
• Exact Mass: 743.47
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• SMILES: CCCO[C@H](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H](N)[C@@H](C)CC)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1
• InChI: InChI=1S/C40H65N5O6S/c1-10-19-45(39(48)35(27(8)13-4)44-37(47)34(41)26(7)12-3)32(25(5)6)23-33(51-20-11-2)38-43-31(24-52-38)36(46)42-30(21-28(9)40(49)50)22-29-17-15-14-16-18-29/h14-18,24-28,30,32-35H,10-13,19-23,41H2,1-9H3,(H,42,46)(H,44,47)(H,49,50)/t26-,27-,28-,30+,32+,33+,34+,35-/m0/s1
• InChIKey: IZZHQAUWFIAGTR-BIOFTYJOSA-N
• XLogP: 6.62
• TPSA: 163.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.06
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-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-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 118284106) is (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-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-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-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-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is CCCO[C@H](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H](N)[C@@H](C)CC)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1.

What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The InChIKey is IZZHQAUWFIAGTR-BIOFTYJOSA-N. The full InChI is InChI=1S/C40H65N5O6S/c1-10-19-45(39(48)35(27(8)13-4)44-37(47)34(41)26(7)12-3)32(25(5)6)23-33(51-20-11-2)38-43-31(24-52-38)36(46)42-30(21-28(9)40(49)50)22-29-17-15-14-16-18-29/h14-18,24-28,30,32-35H,10-13,19-23,41H2,1-9H3,(H,42,46)(H,44,47)(H,49,50)/t26-,27-,28-,30+,32+,33+,34+,35-/m0/s1.

What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 744.06 g/mol, XLogP of 6.62, 24 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 118284106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).