1-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-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

C58H84N8O10 — CID 140749196

About 1-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-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-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-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 140749196) has the molecular formula C58H84N8O10 and a molecular weight of 1053.36 g/mol. Its IUPAC name is 1-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-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-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-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: 140749196
• Molecular Formula: C58H84N8O10
• Molecular Weight: 1053.36 g/mol
• Exact Mass: 1052.63
• IUPAC Name: 1-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-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](Cc1ccccc1)C(=O)Nc1ccc(CNC(=O)CCCCCN2C(=O)C=CC2=O)cc1)OC)N(C)C(=O)[C@@H](C(C)C)C12CCC(C1)C(C(N)=O)N2C
• InChI: InChI=1S/C58H84N8O10/c1-10-37(4)51(63(6)57(74)50(36(2)3)58-29-28-41(34-58)52(54(59)71)64(58)7)45(75-8)33-49(70)65-31-17-20-44(65)53(76-9)38(5)55(72)62-43(32-39-18-13-11-14-19-39)56(73)61-42-24-22-40(23-25-42)35-60-46(67)21-15-12-16-30-66-47(68)26-27-48(66)69/h11,13-14,18-19,22-27,36-38,41,43-45,50-53H,10,12,15-17,20-21,28-35H2,1-9H3,(H2,59,71)(H,60,67)(H,61,73)(H,62,72)/t37-,38+,41?,43-,44-,45+,50+,51-,52?,53+,58?/m0/s1
• InChIKey: LCDPDIDDIHQVQF-VZFWWCMFSA-N
• XLogP: 4.98
• TPSA: 230.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.36
LogP ≤ 5	4.98
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-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-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-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-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 140749196) is 1-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-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-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-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-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-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](Cc1ccccc1)C(=O)Nc1ccc(CNC(=O)CCCCCN2C(=O)C=CC2=O)cc1)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-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-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 LCDPDIDDIHQVQF-VZFWWCMFSA-N. The full InChI is InChI=1S/C58H84N8O10/c1-10-37(4)51(63(6)57(74)50(36(2)3)58-29-28-41(34-58)52(54(59)71)64(58)7)45(75-8)33-49(70)65-31-17-20-44(65)53(76-9)38(5)55(72)62-43(32-39-18-13-11-14-19-39)56(73)61-42-24-22-40(23-25-42)35-60-46(67)21-15-12-16-30-66-47(68)26-27-48(66)69/h11,13-14,18-19,22-27,36-38,41,43-45,50-53H,10,12,15-17,20-21,28-35H2,1-9H3,(H2,59,71)(H,60,67)(H,61,73)(H,62,72)/t37-,38+,41?,43-,44-,45+,50+,51-,52?,53+,58?/m0/s1.

What are the key properties of 1-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-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-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-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 1053.36 g/mol, XLogP of 4.98, 28 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-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-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 140749196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).