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

C41H63N5O7S — CID 130343480

About methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[4-(1-methylpyrrolidin-2-yl)butanoylamino]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-[4-(1-methylpyrrolidin-2-yl)butanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (PubChem CID 130343480) has the molecular formula C41H63N5O7S and a molecular weight of 770.05 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[4-(1-methylpyrrolidin-2-yl)butanoylamino]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-[4-(1-methylpyrrolidin-2-yl)butanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
• PubChem CID: 130343480
• Molecular Formula: C41H63N5O7S
• Molecular Weight: 770.05 g/mol
• Exact Mass: 769.44
• IUPAC Name: methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[4-(1-methylpyrrolidin-2-yl)butanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
• SMILES: CC[C@H](C)[C@H](NC(=O)CCCC1CCCN1C)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/C41H63N5O7S/c1-10-27(4)37(44-36(48)20-14-18-32-19-15-21-45(32)7)40(50)46(8)34(26(2)3)24-35(53-29(6)47)39-43-33(25-54-39)38(49)42-31(22-28(5)41(51)52-9)23-30-16-12-11-13-17-30/h11-13,16-17,25-28,31-32,34-35,37H,10,14-15,18-24H2,1-9H3,(H,42,49)(H,44,48)/t27-,28-,31+,32?,34+,35+,37-/m0/s1
• InChIKey: NUILRXFFWCVTNV-RSGOFHPCSA-N
• XLogP: 5.96
• TPSA: 147.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.05
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[4-(1-methylpyrrolidin-2-yl)butanoylamino]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-[4-(1-methylpyrrolidin-2-yl)butanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (CID 130343480) is methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[4-(1-methylpyrrolidin-2-yl)butanoylamino]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-[4-(1-methylpyrrolidin-2-yl)butanoylamino]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-[4-(1-methylpyrrolidin-2-yl)butanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is CC[C@H](C)[C@H](NC(=O)CCCC1CCCN1C)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-[4-(1-methylpyrrolidin-2-yl)butanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The InChIKey is NUILRXFFWCVTNV-RSGOFHPCSA-N. The full InChI is InChI=1S/C41H63N5O7S/c1-10-27(4)37(44-36(48)20-14-18-32-19-15-21-45(32)7)40(50)46(8)34(26(2)3)24-35(53-29(6)47)39-43-33(25-54-39)38(49)42-31(22-28(5)41(51)52-9)23-30-16-12-11-13-17-30/h11-13,16-17,25-28,31-32,34-35,37H,10,14-15,18-24H2,1-9H3,(H,42,49)(H,44,48)/t27-,28-,31+,32?,34+,35+,37-/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-[4-(1-methylpyrrolidin-2-yl)butanoylamino]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-[4-(1-methylpyrrolidin-2-yl)butanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate has a molecular weight of 770.05 g/mol, XLogP of 5.96, 21 rotatable bonds, 2 hydrogen bond donors, and 10 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-[4-(1-methylpyrrolidin-2-yl)butanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is sourced from PubChem (CID 130343480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).