5-[[(1S,4S,6S)-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid

C26H35N3O5 — CID 71693206

IUPAC5-[[(1S,4S,6S)-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid
SMILESCOC(=O)c1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)CCCC(=O)O)C=C3C)[nH]c2c1
InChIInChI=1S/C26H35N3O5/c1-15(2)20-11-18(16(3)10-19(20)14-27-24(30)6-5-7-25(31)32)13-23-28-21-9-8-17(26(33)34-4)12-22(21)29-23/h8-10,12,15,18-20H,5-7,11,13-14H2,1-4H3,(H,27,30)(H,28,29)(H,31,32)/t18-,19-,20-/m0/s1
InChIKeyHCFODIGBUSFTLI-UFYCRDLUSA-N
MW469.58 g/mol
LogP4.12
Rot. Bonds10

About 5-[[(1S,4S,6S)-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid

5-[[(1S,4S,6S)-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid (PubChem CID 71693206) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is 5-[[(1S,4S,6S)-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1S,4S,6S)-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid
PubChem CID71693206
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Name5-[[(1S,4S,6S)-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid
SMILESCOC(=O)c1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)CCCC(=O)O)C=C3C)[nH]c2c1
InChIInChI=1S/C26H35N3O5/c1-15(2)20-11-18(16(3)10-19(20)14-27-24(30)6-5-7-25(31)32)13-23-28-21-9-8-17(26(33)34-4)12-22(21)29-23/h8-10,12,15,18-20H,5-7,11,13-14H2,1-4H3,(H,27,30)(H,28,29)(H,31,32)/t18-,19-,20-/m0/s1
InChIKeyHCFODIGBUSFTLI-UFYCRDLUSA-N
XLogP4.12
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,4S,6S)-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(1S,4S,6S)-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid (CID 71693206) is 5-[[(1S,4S,6S)-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(1S,4S,6S)-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1S,4S,6S)-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid is COC(=O)c1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)CCCC(=O)O)C=C3C)[nH]c2c1.
What is the InChIKey of 5-[[(1S,4S,6S)-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid?
The InChIKey is HCFODIGBUSFTLI-UFYCRDLUSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-15(2)20-11-18(16(3)10-19(20)14-27-24(30)6-5-7-25(31)32)13-23-28-21-9-8-17(26(33)34-4)12-22(21)29-23/h8-10,12,15,18-20H,5-7,11,13-14H2,1-4H3,(H,27,30)(H,28,29)(H,31,32)/t18-,19-,20-/m0/s1.
What are the key properties of 5-[[(1S,4S,6S)-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid?
5-[[(1S,4S,6S)-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid has a molecular weight of 469.58 g/mol, XLogP of 4.12, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,4S,6S)-4-[(6-methoxycarbonyl-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 71693206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).