1-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide

C51H79N7O10 — CID 140749238

About 1-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide

1-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 140749238) has the molecular formula C51H79N7O10 and a molecular weight of 950.23 g/mol. Its IUPAC name is 1-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 140749238
• Molecular Formula: C51H79N7O10
• Molecular Weight: 950.23 g/mol
• Exact Mass: 949.59
• IUPAC Name: 1-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CO)Cc1cccc(NC(=O)CCCCCN2C(=O)C=CC2=O)c1)OC)N(C)C(=O)[C@@H](C(C)C)C12CCC(C1)C(C(N)=O)N2C
• InChI: InChI=1S/C51H79N7O10/c1-10-32(4)45(55(6)50(66)44(31(2)3)51-23-22-35(29-51)46(48(52)64)56(51)7)39(67-8)28-43(63)57-25-15-18-38(57)47(68-9)33(5)49(65)54-37(30-59)27-34-16-14-17-36(26-34)53-40(60)19-12-11-13-24-58-41(61)20-21-42(58)62/h14,16-17,20-21,26,31-33,35,37-39,44-47,59H,10-13,15,18-19,22-25,27-30H2,1-9H3,(H2,52,64)(H,53,60)(H,54,65)/t32-,33+,35?,37-,38-,39+,44+,45-,46?,47+,51?/m0/s1
• InChIKey: ITORHRRWRJQZIH-FZGWIZJWSA-N
• XLogP: 3.66
• TPSA: 221.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.23
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of 1-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 140749238) is 1-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for 1-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for 1-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](CO)Cc1cccc(NC(=O)CCCCCN2C(=O)C=CC2=O)c1)OC)N(C)C(=O)[C@@H](C(C)C)C12CCC(C1)C(C(N)=O)N2C.

What is the InChIKey of 1-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is ITORHRRWRJQZIH-FZGWIZJWSA-N. The full InChI is InChI=1S/C51H79N7O10/c1-10-32(4)45(55(6)50(66)44(31(2)3)51-23-22-35(29-51)46(48(52)64)56(51)7)39(67-8)28-43(63)57-25-15-18-38(57)47(68-9)33(5)49(65)54-37(30-59)27-34-16-14-17-36(26-34)53-40(60)19-12-11-13-24-58-41(61)20-21-42(58)62/h14,16-17,20-21,26,31-33,35,37-39,44-47,59H,10-13,15,18-19,22-25,27-30H2,1-9H3,(H2,52,64)(H,53,60)(H,54,65)/t32-,33+,35?,37-,38-,39+,44+,45-,46?,47+,51?/m0/s1.

What are the key properties of 1-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?

1-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 950.23 g/mol, XLogP of 3.66, 26 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]phenyl]-3-hydroxypropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 140749238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).