(1R,2Z)-2-[(2R)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid

C28H35NO5 — CID 10885117

IUPAC(1R,2Z)-2-[(2R)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)[C@H](/C=C1/CCC[C@H]1C(=O)O)COCc1ccccc1
InChIInChI=1S/C28H35NO5/c1-28(2,3)34-27(32)29(18-21-11-6-4-7-12-21)24(17-23-15-10-16-25(23)26(30)31)20-33-19-22-13-8-5-9-14-22/h4-9,11-14,17,24-25H,10,15-16,18-20H2,1-3H3,(H,30,31)/b23-17-/t24-,25-/m1/s1
InChIKeyCQKXEIBGXHQPKS-JPQVENSFSA-N
MW465.59 g/mol
LogP5.82
Rot. Bonds9

About (1R,2Z)-2-[(2R)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid

(1R,2Z)-2-[(2R)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid (PubChem CID 10885117) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is (1R,2Z)-2-[(2R)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2Z)-2-[(2R)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid
PubChem CID10885117
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Name(1R,2Z)-2-[(2R)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)[C@H](/C=C1/CCC[C@H]1C(=O)O)COCc1ccccc1
InChIInChI=1S/C28H35NO5/c1-28(2,3)34-27(32)29(18-21-11-6-4-7-12-21)24(17-23-15-10-16-25(23)26(30)31)20-33-19-22-13-8-5-9-14-22/h4-9,11-14,17,24-25H,10,15-16,18-20H2,1-3H3,(H,30,31)/b23-17-/t24-,25-/m1/s1
InChIKeyCQKXEIBGXHQPKS-JPQVENSFSA-N
XLogP5.82
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (1R,2Z)-2-[(2R)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2Z)-2-[(2R)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid (CID 10885117) is (1R,2Z)-2-[(2R)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2Z)-2-[(2R)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2Z)-2-[(2R)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid is CC(C)(C)OC(=O)N(Cc1ccccc1)[C@H](/C=C1/CCC[C@H]1C(=O)O)COCc1ccccc1.
What is the InChIKey of (1R,2Z)-2-[(2R)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid?
The InChIKey is CQKXEIBGXHQPKS-JPQVENSFSA-N. The full InChI is InChI=1S/C28H35NO5/c1-28(2,3)34-27(32)29(18-21-11-6-4-7-12-21)24(17-23-15-10-16-25(23)26(30)31)20-33-19-22-13-8-5-9-14-22/h4-9,11-14,17,24-25H,10,15-16,18-20H2,1-3H3,(H,30,31)/b23-17-/t24-,25-/m1/s1.
What are the key properties of (1R,2Z)-2-[(2R)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid?
(1R,2Z)-2-[(2R)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid has a molecular weight of 465.59 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2Z)-2-[(2R)-2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxypropylidene]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 10885117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).