N-[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide

C59H90N10O12S — CID 123786892

About N-[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide

N-[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide (PubChem CID 123786892) has the molecular formula C59H90N10O12S and a molecular weight of 1163.49 g/mol. Its IUPAC name is N-[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide.

Molecular Properties

• Compound Name: N-[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
• PubChem CID: 123786892
• Molecular Formula: C59H90N10O12S
• Molecular Weight: 1163.49 g/mol
• Exact Mass: 1162.65
• IUPAC Name: N-[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
• SMILES: CNC(C(=O)NC(C(=O)N(C)C(C=C(C)C(=O)NS(=O)(=O)c1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CC(C)(C)COCC(C)(C)CN2C(=O)C=CC2=O)C(C)C)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C59H90N10O12S/c1-36(2)43(68(16)54(77)49(56(6,7)8)66-53(76)48(61-15)59(13,14)39-21-18-17-19-22-39)31-38(5)50(73)67-82(79,80)41-26-24-40(25-27-41)63-51(74)42(23-20-30-62-55(60)78)64-52(75)47(37(3)4)65-44(70)32-57(9,10)34-81-35-58(11,12)33-69-45(71)28-29-46(69)72/h17-19,21-22,24-29,31,36-37,42-43,47-49,61H,20,23,30,32-35H2,1-16H3,(H,63,74)(H,64,75)(H,65,70)(H,66,76)(H,67,73)(H3,60,62,78)
• InChIKey: PVCRMQPGNIVFKL-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 313.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.49
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

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 N-[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?

The IUPAC name of N-[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide (CID 123786892) is N-[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide.

What is the SMILES notation for N-[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?

The canonical SMILES for N-[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide is CNC(C(=O)NC(C(=O)N(C)C(C=C(C)C(=O)NS(=O)(=O)c1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CC(C)(C)COCC(C)(C)CN2C(=O)C=CC2=O)C(C)C)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.

What is the InChIKey of N-[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?

The InChIKey is PVCRMQPGNIVFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H90N10O12S/c1-36(2)43(68(16)54(77)49(56(6,7)8)66-53(76)48(61-15)59(13,14)39-21-18-17-19-22-39)31-38(5)50(73)67-82(79,80)41-26-24-40(25-27-41)63-51(74)42(23-20-30-62-55(60)78)64-52(75)47(37(3)4)65-44(70)32-57(9,10)34-81-35-58(11,12)33-69-45(71)28-29-46(69)72/h17-19,21-22,24-29,31,36-37,42-43,47-49,61H,20,23,30,32-35H2,1-16H3,(H,63,74)(H,64,75)(H,65,70)(H,66,76)(H,67,73)(H3,60,62,78).

What are the key properties of N-[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?

N-[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide has a molecular weight of 1163.49 g/mol, XLogP of 4.41, 30 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonyl-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide is sourced from PubChem (CID 123786892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).