3-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazol-5-yl]propanoic acid

C37H40N4O5 — CID 23152322

IUPAC3-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazol-5-yl]propanoic acid
SMILESCOc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)c3nc4ccc(CCC(=O)O)cc4[nH]3)cc21
InChIInChI=1S/C37H40N4O5/c1-37(2,36-38-28-15-9-22(10-16-32(42)43)19-29(28)39-36)40-35(44)24-11-13-26-30(20-24)41-17-18-46-31-21-25(45-3)12-14-27(31)34(41)33(26)23-7-5-4-6-8-23/h9,11-15,19-21,23H,4-8,10,16-18H2,1-3H3,(H,38,39)(H,40,44)(H,42,43)
InChIKeyPJDMLPMMBPINCS-UHFFFAOYSA-N
MW620.75 g/mol
LogP7.32
Rot. Bonds8

About 3-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazol-5-yl]propanoic acid

3-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazol-5-yl]propanoic acid (PubChem CID 23152322) has the molecular formula C37H40N4O5 and a molecular weight of 620.75 g/mol. Its IUPAC name is 3-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazol-5-yl]propanoic acid
PubChem CID23152322
Molecular FormulaC37H40N4O5
Molecular Weight620.75 g/mol
Exact Mass620.30
IUPAC Name3-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazol-5-yl]propanoic acid
SMILESCOc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)c3nc4ccc(CCC(=O)O)cc4[nH]3)cc21
InChIInChI=1S/C37H40N4O5/c1-37(2,36-38-28-15-9-22(10-16-32(42)43)19-29(28)39-36)40-35(44)24-11-13-26-30(20-24)41-17-18-46-31-21-25(45-3)12-14-27(31)34(41)33(26)23-7-5-4-6-8-23/h9,11-15,19-21,23H,4-8,10,16-18H2,1-3H3,(H,38,39)(H,40,44)(H,42,43)
InChIKeyPJDMLPMMBPINCS-UHFFFAOYSA-N
XLogP7.32
TPSA118.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazol-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazol-5-yl]propanoic acid (CID 23152322) is 3-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazol-5-yl]propanoic acid is COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)c3nc4ccc(CCC(=O)O)cc4[nH]3)cc21.
What is the InChIKey of 3-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazol-5-yl]propanoic acid?
The InChIKey is PJDMLPMMBPINCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O5/c1-37(2,36-38-28-15-9-22(10-16-32(42)43)19-29(28)39-36)40-35(44)24-11-13-26-30(20-24)41-17-18-46-31-21-25(45-3)12-14-27(31)34(41)33(26)23-7-5-4-6-8-23/h9,11-15,19-21,23H,4-8,10,16-18H2,1-3H3,(H,38,39)(H,40,44)(H,42,43).
What are the key properties of 3-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazol-5-yl]propanoic acid?
3-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazol-5-yl]propanoic acid has a molecular weight of 620.75 g/mol, XLogP of 7.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-benzimidazol-5-yl]propanoic acid is sourced from PubChem (CID 23152322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).