N-[(E)-4-[[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]acetyl]amino]pentanoyl]amino]-2,3-dimethylphenyl]sulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;propane

C61H98N10O10S — CID 144873918

About N-[(E)-4-[[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]acetyl]amino]pentanoyl]amino]-2,3-dimethylphenyl]sulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;propane

N-[(E)-4-[[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]acetyl]amino]pentanoyl]amino]-2,3-dimethylphenyl]sulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;propane (PubChem CID 144873918) has the molecular formula C61H98N10O10S and a molecular weight of 1163.58 g/mol. Its IUPAC name is N-[(E)-4-[[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]acetyl]amino]pentanoyl]amino]-2,3-dimethylphenyl]sulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;propane.

Molecular Properties

• Compound Name: N-[(E)-4-[[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]acetyl]amino]pentanoyl]amino]-2,3-dimethylphenyl]sulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;propane
• PubChem CID: 144873918
• Molecular Formula: C61H98N10O10S
• Molecular Weight: 1163.58 g/mol
• Exact Mass: 1162.72
• IUPAC Name: N-[(E)-4-[[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]acetyl]amino]pentanoyl]amino]-2,3-dimethylphenyl]sulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;propane
• SMILES: CCC.CCC.CNC(C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)NSc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)CC(C)(C)COCC(C)(C)CN2C(=O)C=CC2=O)c(C)c1C)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C55H82N10O10S.2C3H8/c1-34(26-28-64(14)50(73)46(52(4,5)6)62-49(72)45(57-13)55(11,12)37-19-16-15-17-20-37)47(70)63-76-40-23-22-38(35(2)36(40)3)61-48(71)39(21-18-27-58-51(56)74)60-42(67)30-59-41(66)29-53(7,8)32-75-33-54(9,10)31-65-43(68)24-25-44(65)69;2*1-3-2/h15-17,19-20,22-26,39,45-46,57H,18,21,27-33H2,1-14H3,(H,59,66)(H,60,67)(H,61,71)(H,62,72)(H,63,70)(H3,56,58,74);2*3H2,1-2H3/b34-26+
• InChIKey: CXULEKDXSJXUKA-CZFONNGASA-N
• XLogP: 7.13
• TPSA: 279.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1163.58
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	8
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-[[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]acetyl]amino]pentanoyl]amino]-2,3-dimethylphenyl]sulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;propane?

The IUPAC name of N-[(E)-4-[[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]acetyl]amino]pentanoyl]amino]-2,3-dimethylphenyl]sulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;propane (CID 144873918) is N-[(E)-4-[[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]acetyl]amino]pentanoyl]amino]-2,3-dimethylphenyl]sulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;propane.

What is the SMILES notation for N-[(E)-4-[[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]acetyl]amino]pentanoyl]amino]-2,3-dimethylphenyl]sulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;propane?

The canonical SMILES for N-[(E)-4-[[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]acetyl]amino]pentanoyl]amino]-2,3-dimethylphenyl]sulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;propane is CCC.CCC.CNC(C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)NSc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)CC(C)(C)COCC(C)(C)CN2C(=O)C=CC2=O)c(C)c1C)C(C)(C)C)C(C)(C)c1ccccc1.

What is the InChIKey of N-[(E)-4-[[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]acetyl]amino]pentanoyl]amino]-2,3-dimethylphenyl]sulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;propane?

The InChIKey is CXULEKDXSJXUKA-CZFONNGASA-N. The full InChI is InChI=1S/C55H82N10O10S.2C3H8/c1-34(26-28-64(14)50(73)46(52(4,5)6)62-49(72)45(57-13)55(11,12)37-19-16-15-17-20-37)47(70)63-76-40-23-22-38(35(2)36(40)3)61-48(71)39(21-18-27-58-51(56)74)60-42(67)30-59-41(66)29-53(7,8)32-75-33-54(9,10)31-65-43(68)24-25-44(65)69;2*1-3-2/h15-17,19-20,22-26,39,45-46,57H,18,21,27-33H2,1-14H3,(H,59,66)(H,60,67)(H,61,71)(H,62,72)(H,63,70)(H3,56,58,74);2*3H2,1-2H3/b34-26+;;.

What are the key properties of N-[(E)-4-[[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]acetyl]amino]pentanoyl]amino]-2,3-dimethylphenyl]sulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;propane?

N-[(E)-4-[[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]acetyl]amino]pentanoyl]amino]-2,3-dimethylphenyl]sulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;propane has a molecular weight of 1163.58 g/mol, XLogP of 7.13, 28 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-4-[[4-[[5-(carbamoylamino)-2-[[2-[[4-[3-(2,5-dioxopyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]acetyl]amino]pentanoyl]amino]-2,3-dimethylphenyl]sulfanylamino]-3-methyl-4-oxobut-2-enyl]-N,3,3-trimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanamide;propane is sourced from PubChem (CID 144873918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).