(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-(4-oxopentylsulfanyl)acetyl]-methylamino]-4-hydroxy-4-methyl-N-[methyl-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoylcarbamoyl]carbamoyl]pentanamide

C34H60N8O10S — CID 90429998

About (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-(4-oxopentylsulfanyl)acetyl]-methylamino]-4-hydroxy-4-methyl-N-[methyl-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoylcarbamoyl]carbamoyl]pentanamide

(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-(4-oxopentylsulfanyl)acetyl]-methylamino]-4-hydroxy-4-methyl-N-[methyl-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoylcarbamoyl]carbamoyl]pentanamide (PubChem CID 90429998) has the molecular formula C34H60N8O10S and a molecular weight of 772.97 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-(4-oxopentylsulfanyl)acetyl]-methylamino]-4-hydroxy-4-methyl-N-[methyl-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoylcarbamoyl]carbamoyl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-(4-oxopentylsulfanyl)acetyl]-methylamino]-4-hydroxy-4-methyl-N-[methyl-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoylcarbamoyl]carbamoyl]pentanamide
• PubChem CID: 90429998
• Molecular Formula: C34H60N8O10S
• Molecular Weight: 772.97 g/mol
• Exact Mass: 772.42
• IUPAC Name: (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-(4-oxopentylsulfanyl)acetyl]-methylamino]-4-hydroxy-4-methyl-N-[methyl-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoylcarbamoyl]carbamoyl]pentanamide
• SMILES: CCCC(=O)N(C)[C@H](SCCCC(C)=O)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)NC(=O)N(C)C(=O)NC(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)NC
• InChI: InChI=1S/C34H60N8O10S/c1-13-15-25(44)41(11)30(53-17-14-16-21(4)43)29(48)40(10)24(19-34(6,7)52)27(46)37-32(50)42(12)33(51)38-31(49)36-22(5)28(47)39(9)23(18-20(2)3)26(45)35-8/h20,22-24,30,52H,13-19H2,1-12H3,(H,35,45)(H,37,46,50)(H2,36,38,49,51)/t22-,23+,24+,30-/m1/s1
• InChIKey: QFPQRCMKTSLYTC-DLWGQWRRSA-N
• XLogP: 1.26
• TPSA: 234.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.97
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-(4-oxopentylsulfanyl)acetyl]-methylamino]-4-hydroxy-4-methyl-N-[methyl-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoylcarbamoyl]carbamoyl]pentanamide?

The IUPAC name of (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-(4-oxopentylsulfanyl)acetyl]-methylamino]-4-hydroxy-4-methyl-N-[methyl-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoylcarbamoyl]carbamoyl]pentanamide (CID 90429998) is (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-(4-oxopentylsulfanyl)acetyl]-methylamino]-4-hydroxy-4-methyl-N-[methyl-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoylcarbamoyl]carbamoyl]pentanamide.

What is the SMILES notation for (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-(4-oxopentylsulfanyl)acetyl]-methylamino]-4-hydroxy-4-methyl-N-[methyl-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoylcarbamoyl]carbamoyl]pentanamide?

The canonical SMILES for (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-(4-oxopentylsulfanyl)acetyl]-methylamino]-4-hydroxy-4-methyl-N-[methyl-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoylcarbamoyl]carbamoyl]pentanamide is CCCC(=O)N(C)[C@H](SCCCC(C)=O)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)NC(=O)N(C)C(=O)NC(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)NC.

What is the InChIKey of (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-(4-oxopentylsulfanyl)acetyl]-methylamino]-4-hydroxy-4-methyl-N-[methyl-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoylcarbamoyl]carbamoyl]pentanamide?

The InChIKey is QFPQRCMKTSLYTC-DLWGQWRRSA-N. The full InChI is InChI=1S/C34H60N8O10S/c1-13-15-25(44)41(11)30(53-17-14-16-21(4)43)29(48)40(10)24(19-34(6,7)52)27(46)37-32(50)42(12)33(51)38-31(49)36-22(5)28(47)39(9)23(18-20(2)3)26(45)35-8/h20,22-24,30,52H,13-19H2,1-12H3,(H,35,45)(H,37,46,50)(H2,36,38,49,51)/t22-,23+,24+,30-/m1/s1.

What are the key properties of (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-(4-oxopentylsulfanyl)acetyl]-methylamino]-4-hydroxy-4-methyl-N-[methyl-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoylcarbamoyl]carbamoyl]pentanamide?

(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-(4-oxopentylsulfanyl)acetyl]-methylamino]-4-hydroxy-4-methyl-N-[methyl-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoylcarbamoyl]carbamoyl]pentanamide has a molecular weight of 772.97 g/mol, XLogP of 1.26, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-(4-oxopentylsulfanyl)acetyl]-methylamino]-4-hydroxy-4-methyl-N-[methyl-[[(2R)-1-[methyl-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoylcarbamoyl]carbamoyl]pentanamide is sourced from PubChem (CID 90429998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).