(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide

C57H84N8O11S — CID 158226975

About (2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide

(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide (PubChem CID 158226975) has the molecular formula C57H84N8O11S and a molecular weight of 1089.41 g/mol. Its IUPAC name is (2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide
• PubChem CID: 158226975
• Molecular Formula: C57H84N8O11S
• Molecular Weight: 1089.41 g/mol
• Exact Mass: 1088.60
• IUPAC Name: (2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide
• SMILES: CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)Cc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C57H84N8O11S/c1-36(2)43(34-42(66)22-17-14-18-31-65-47(68)28-29-48(65)69)52(71)61-44(23-19-30-60-55(58)74)46(67)33-39-24-26-40(27-25-39)35-77(75,76)63-51(70)38(5)32-45(37(3)4)64(12)54(73)50(56(6,7)8)62-53(72)49(59-11)57(9,10)41-20-15-13-16-21-41/h13,15-16,20-21,24-29,32,36-37,43-45,49-50,59H,14,17-19,22-23,30-31,33-35H2,1-12H3,(H,61,71)(H,62,72)(H,63,70)(H3,58,60,74)/b38-32+/t43-,44-,45+,49+,50+/m0/s1
• InChIKey: JFRHCOBYFRGPNP-LJXCWKLGSA-N
• XLogP: 4.92
• TPSA: 280.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.41
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide?

The IUPAC name of (2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide (CID 158226975) is (2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide.

What is the SMILES notation for (2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide?

The canonical SMILES for (2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)Cc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.

What is the InChIKey of (2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide?

The InChIKey is JFRHCOBYFRGPNP-LJXCWKLGSA-N. The full InChI is InChI=1S/C57H84N8O11S/c1-36(2)43(34-42(66)22-17-14-18-31-65-47(68)28-29-48(65)69)52(71)61-44(23-19-30-60-55(58)74)46(67)33-39-24-26-40(27-25-39)35-77(75,76)63-51(70)38(5)32-45(37(3)4)64(12)54(73)50(56(6,7)8)62-53(72)49(59-11)57(9,10)41-20-15-13-16-21-41/h13,15-16,20-21,24-29,32,36-37,43-45,49-50,59H,14,17-19,22-23,30-31,33-35H2,1-12H3,(H,61,71)(H,62,72)(H,63,70)(H3,58,60,74)/b38-32+/t43-,44-,45+,49+,50+/m0/s1.

What are the key properties of (2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide?

(2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide has a molecular weight of 1089.41 g/mol, XLogP of 4.92, 31 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-6-(carbamoylamino)-1-[4-[[(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]sulfamoylmethyl]phenyl]-2-oxohexan-3-yl]-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanamide is sourced from PubChem (CID 158226975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).