(1R,3S,4S)-N-[(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-azabicyclo[2.2.1]heptane-3-carboxamide

C57H82N8O10 — CID 118175067

About (1R,3S,4S)-N-[(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-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(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-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 118175067) has the molecular formula C57H82N8O10 and a molecular weight of 1039.33 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(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-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,4S)-N-[(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-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 118175067
• Molecular Formula: C57H82N8O10
• Molecular Weight: 1039.33 g/mol
• Exact Mass: 1038.62
• IUPAC Name: (1R,3S,4S)-N-[(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-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](NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C(C)C
• InChI: InChI=1S/C57H82N8O10/c1-9-36(4)52(63(6)57(73)50(35(2)3)62-56(72)51-40-23-26-42(32-40)59-51)45(74-7)33-49(69)64-30-16-19-44(64)53(75-8)37(5)54(70)61-43(31-38-17-12-10-13-18-38)55(71)60-41-24-21-39(22-25-41)34-58-46(66)20-14-11-15-29-65-47(67)27-28-48(65)68/h10,12-13,17-18,21-22,24-25,27-28,35-37,40,42-45,50-53,59H,9,11,14-16,19-20,23,26,29-34H2,1-8H3,(H,58,66)(H,60,71)(H,61,70)(H,62,72)/t36-,37+,40-,42+,43-,44-,45+,50-,51-,52-,53+/m0/s1
• InChIKey: XVTYREZVDPTCLS-RXXSORQSSA-N
• XLogP: 4.66
• TPSA: 224.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.33
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	5
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 (1R,3S,4S)-N-[(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-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of (1R,3S,4S)-N-[(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-azabicyclo[2.2.1]heptane-3-carboxamide (CID 118175067) is (1R,3S,4S)-N-[(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-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for (1R,3S,4S)-N-[(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-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for (1R,3S,4S)-N-[(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-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](NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C(C)C.

What is the InChIKey of (1R,3S,4S)-N-[(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-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is XVTYREZVDPTCLS-RXXSORQSSA-N. The full InChI is InChI=1S/C57H82N8O10/c1-9-36(4)52(63(6)57(73)50(35(2)3)62-56(72)51-40-23-26-42(32-40)59-51)45(74-7)33-49(69)64-30-16-19-44(64)53(75-8)37(5)54(70)61-43(31-38-17-12-10-13-18-38)55(71)60-41-24-21-39(22-25-41)34-58-46(66)20-14-11-15-29-65-47(67)27-28-48(65)68/h10,12-13,17-18,21-22,24-25,27-28,35-37,40,42-45,50-53,59H,9,11,14-16,19-20,23,26,29-34H2,1-8H3,(H,58,66)(H,60,71)(H,61,70)(H,62,72)/t36-,37+,40-,42+,43-,44-,45+,50-,51-,52-,53+/m0/s1.

What are the key properties of (1R,3S,4S)-N-[(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-azabicyclo[2.2.1]heptane-3-carboxamide?

(1R,3S,4S)-N-[(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-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 1039.33 g/mol, XLogP of 4.66, 28 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S)-N-[(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-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 118175067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).