methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

C39H53N5O7S — CID 122521602

About methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (PubChem CID 122521602) has the molecular formula C39H53N5O7S and a molecular weight of 735.95 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

Molecular Properties

• Compound Name: methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
• PubChem CID: 122521602
• Molecular Formula: C39H53N5O7S
• Molecular Weight: 735.95 g/mol
• Exact Mass: 735.37
• IUPAC Name: methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
• SMILES: CC[C@H](C)[C@H](NC(=O)Nc1ccccc1)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)OC)cs1)C(C)C
• InChI: InChI=1S/C39H53N5O7S/c1-9-25(4)34(43-39(49)41-29-18-14-11-15-19-29)37(47)44(7)32(24(2)3)22-33(51-27(6)45)36-42-31(23-52-36)35(46)40-30(20-26(5)38(48)50-8)21-28-16-12-10-13-17-28/h10-19,23-26,30,32-34H,9,20-22H2,1-8H3,(H,40,46)(H2,41,43,49)/t25-,26-,30+,32+,33+,34-/m0/s1
• InChIKey: PHWCRZNIYHZORX-UYAJARDASA-N
• XLogP: 6.40
• TPSA: 156.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.95
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The IUPAC name of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (CID 122521602) is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

What is the SMILES notation for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The canonical SMILES for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is CC[C@H](C)[C@H](NC(=O)Nc1ccccc1)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)OC)cs1)C(C)C.

What is the InChIKey of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The InChIKey is PHWCRZNIYHZORX-UYAJARDASA-N. The full InChI is InChI=1S/C39H53N5O7S/c1-9-25(4)34(43-39(49)41-29-18-14-11-15-19-29)37(47)44(7)32(24(2)3)22-33(51-27(6)45)36-42-31(23-52-36)35(46)40-30(20-26(5)38(48)50-8)21-28-16-12-10-13-17-28/h10-19,23-26,30,32-34H,9,20-22H2,1-8H3,(H,40,46)(H2,41,43,49)/t25-,26-,30+,32+,33+,34-/m0/s1.

What are the key properties of methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate has a molecular weight of 735.95 g/mol, XLogP of 6.40, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is sourced from PubChem (CID 122521602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).