[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C51H85N11O10S — CID 123761703

About [4-[[5-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 123761703) has the molecular formula C51H85N11O10S and a molecular weight of 1044.37 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[5-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 123761703
• Molecular Formula: C51H85N11O10S
• Molecular Weight: 1044.37 g/mol
• Exact Mass: 1043.62
• IUPAC Name: [4-[[5-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCc1nccs1)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NCC(NC)C(C)C)cc1
• InChI: InChI=1S/C51H85N11O10S/c1-13-33(6)45(40(70-11)26-42(63)62-24-15-17-39(62)46(71-12)34(7)47(65)57-28-41-54-23-25-73-41)60(9)43(64)29-58-49(67)44(32(4)5)61(10)51(69)72-30-35-18-20-36(21-19-35)59-48(66)37(16-14-22-55-50(52)68)56-27-38(53-8)31(2)3/h18-21,23,25,31-34,37-40,44-46,53,56H,13-17,22,24,26-30H2,1-12H3,(H,57,65)(H,58,67)(H,59,66)(H3,52,55,68)
• InChIKey: YVPNIHHFATZLIP-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 267.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.37
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of [4-[[5-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 123761703) is [4-[[5-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCc1nccs1)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NCC(NC)C(C)C)cc1.

What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is YVPNIHHFATZLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H85N11O10S/c1-13-33(6)45(40(70-11)26-42(63)62-24-15-17-39(62)46(71-12)34(7)47(65)57-28-41-54-23-25-73-41)60(9)43(64)29-58-49(67)44(32(4)5)61(10)51(69)72-30-35-18-20-36(21-19-35)59-48(66)37(16-14-22-55-50(52)68)56-27-38(53-8)31(2)3/h18-21,23,25,31-34,37-40,44-46,53,56H,13-17,22,24,26-30H2,1-12H3,(H,57,65)(H,58,67)(H,59,66)(H3,52,55,68).

What are the key properties of [4-[[5-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 1044.37 g/mol, XLogP of 3.68, 31 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(1,3-thiazol-2-ylmethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 123761703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).