N-[2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide

C43H52F3N7O5 — CID 90457824

IUPACN-[2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide
SMILESCC(CNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)NC(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1
InChIInChI=1S/C43H52F3N7O5/c1-27(20-48-42(56)31-9-7-29(8-10-31)24-52-38(54)13-14-39(52)55)49-43(57)53(25-32-21-47-22-36(32)46)40(30-15-17-58-18-16-30)41-50-37(34-19-33(44)11-12-35(34)45)26-51(41)23-28-5-3-2-4-6-28/h2-6,11-14,19,26-27,29-32,36,40,47H,7-10,15-18,20-25H2,1H3,(H,48,56)(H,49,57)/t27?,29?,31?,32-,36-,40+/m0/s1
InChIKeyKRVBLMHQAJMENA-WMRLYGOJSA-N
MW803.93 g/mol
LogP5.15
Rot. Bonds14

About N-[2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide

N-[2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 90457824) has the molecular formula C43H52F3N7O5 and a molecular weight of 803.93 g/mol. Its IUPAC name is N-[2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide
PubChem CID90457824
Molecular FormulaC43H52F3N7O5
Molecular Weight803.93 g/mol
Exact Mass803.40
IUPAC NameN-[2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide
SMILESCC(CNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)NC(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1
InChIInChI=1S/C43H52F3N7O5/c1-27(20-48-42(56)31-9-7-29(8-10-31)24-52-38(54)13-14-39(52)55)49-43(57)53(25-32-21-47-22-36(32)46)40(30-15-17-58-18-16-30)41-50-37(34-19-33(44)11-12-35(34)45)26-51(41)23-28-5-3-2-4-6-28/h2-6,11-14,19,26-27,29-32,36,40,47H,7-10,15-18,20-25H2,1H3,(H,48,56)(H,49,57)/t27?,29?,31?,32-,36-,40+/m0/s1
InChIKeyKRVBLMHQAJMENA-WMRLYGOJSA-N
XLogP5.15
TPSA137.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.93
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide (CID 90457824) is N-[2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide is CC(CNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)NC(=O)N(C[C@@H]1CNC[C@@H]1F)[C@@H](c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C1CCOCC1.
What is the InChIKey of N-[2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is KRVBLMHQAJMENA-WMRLYGOJSA-N. The full InChI is InChI=1S/C43H52F3N7O5/c1-27(20-48-42(56)31-9-7-29(8-10-31)24-52-38(54)13-14-39(52)55)49-43(57)53(25-32-21-47-22-36(32)46)40(30-15-17-58-18-16-30)41-50-37(34-19-33(44)11-12-35(34)45)26-51(41)23-28-5-3-2-4-6-28/h2-6,11-14,19,26-27,29-32,36,40,47H,7-10,15-18,20-25H2,1H3,(H,48,56)(H,49,57)/t27?,29?,31?,32-,36-,40+/m0/s1.
What are the key properties of N-[2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide?
N-[2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 803.93 g/mol, XLogP of 5.15, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[(R)-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(3S,4R)-4-fluoropyrrolidin-3-yl]methyl]carbamoyl]amino]propyl]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 90457824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).