(3S)-4-[[(2S)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid

C41H56N6O10S — CID 118724964

About (3S)-4-[[(2S)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid (PubChem CID 118724964) has the molecular formula C41H56N6O10S and a molecular weight of 825.00 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid
• PubChem CID: 118724964
• Molecular Formula: C41H56N6O10S
• Molecular Weight: 825.00 g/mol
• Exact Mass: 824.38
• IUPAC Name: (3S)-4-[[(2S)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@@H](/C=C/CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)CC(C)C)C(N)=O
• InChI: InChI=1S/C41H56N6O10S/c1-26(2)22-29(38(54)45-30(37(42)53)19-21-58-4)16-11-20-43-40(56)33(24-28-14-9-6-10-15-28)47(3)41(57)32(23-27-12-7-5-8-13-27)46-39(55)31(25-36(51)52)44-34(48)17-18-35(49)50/h5-16,26,29-33H,17-25H2,1-4H3,(H2,42,53)(H,43,56)(H,44,48)(H,45,54)(H,46,55)(H,49,50)(H,51,52)/b16-11+/t29-,30-,31-,32-,33-/m0/s1
• InChIKey: MMGMPBHKVDMGED-SEBHWXEDSA-N
• XLogP: 1.67
• TPSA: 254.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.00
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid (CID 118724964) is (3S)-4-[[(2S)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid is CSCC[C@H](NC(=O)[C@@H](/C=C/CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)CC(C)C)C(N)=O.

What is the InChIKey of (3S)-4-[[(2S)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid?

The InChIKey is MMGMPBHKVDMGED-SEBHWXEDSA-N. The full InChI is InChI=1S/C41H56N6O10S/c1-26(2)22-29(38(54)45-30(37(42)53)19-21-58-4)16-11-20-43-40(56)33(24-28-14-9-6-10-15-28)47(3)41(57)32(23-27-12-7-5-8-13-27)46-39(55)31(25-36(51)52)44-34(48)17-18-35(49)50/h5-16,26,29-33H,17-25H2,1-4H3,(H2,42,53)(H,43,56)(H,44,48)(H,45,54)(H,46,55)(H,49,50)(H,51,52)/b16-11+/t29-,30-,31-,32-,33-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid?

(3S)-4-[[(2S)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid has a molecular weight of 825.00 g/mol, XLogP of 1.67, 26 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3-carboxypropanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 118724964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).