2-[1-[[(2S,3R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]cyclopropyl]-2-oxoacetic acid

C26H41N3O7 — CID 163984556

IUPAC2-[1-[[(2S,3R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]cyclopropyl]-2-oxoacetic acid
SMILESCC(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCC2)[C@@H]1C(=O)NC1(C(=O)C(=O)O)CC1
InChIInChI=1S/C26H41N3O7/c1-15(2)17-11-14-29(19(17)21(31)28-26(12-13-26)20(30)23(33)34)22(32)18(16-9-7-6-8-10-16)27-24(35)36-25(3,4)5/h15-19H,6-14H2,1-5H3,(H,27,35)(H,28,31)(H,33,34)/t17-,18+,19+/m1/s1
InChIKeyTVCVPEGLUXEECL-QYZOEREBSA-N
MW507.63 g/mol
LogP2.64
Rot. Bonds8

About 2-[1-[[(2S,3R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]cyclopropyl]-2-oxoacetic acid

2-[1-[[(2S,3R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]cyclopropyl]-2-oxoacetic acid (PubChem CID 163984556) has the molecular formula C26H41N3O7 and a molecular weight of 507.63 g/mol. Its IUPAC name is 2-[1-[[(2S,3R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]cyclopropyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-[[(2S,3R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]cyclopropyl]-2-oxoacetic acid
PubChem CID163984556
Molecular FormulaC26H41N3O7
Molecular Weight507.63 g/mol
Exact Mass507.29
IUPAC Name2-[1-[[(2S,3R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]cyclopropyl]-2-oxoacetic acid
SMILESCC(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCC2)[C@@H]1C(=O)NC1(C(=O)C(=O)O)CC1
InChIInChI=1S/C26H41N3O7/c1-15(2)17-11-14-29(19(17)21(31)28-26(12-13-26)20(30)23(33)34)22(32)18(16-9-7-6-8-10-16)27-24(35)36-25(3,4)5/h15-19H,6-14H2,1-5H3,(H,27,35)(H,28,31)(H,33,34)/t17-,18+,19+/m1/s1
InChIKeyTVCVPEGLUXEECL-QYZOEREBSA-N
XLogP2.64
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1-[[(2S,3R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]cyclopropyl]-2-oxoacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(2S,3R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]cyclopropyl]-2-oxoacetic acid?
The IUPAC name of 2-[1-[[(2S,3R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]cyclopropyl]-2-oxoacetic acid (CID 163984556) is 2-[1-[[(2S,3R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]cyclopropyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[1-[[(2S,3R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]cyclopropyl]-2-oxoacetic acid?
The canonical SMILES for 2-[1-[[(2S,3R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]cyclopropyl]-2-oxoacetic acid is CC(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCCCC2)[C@@H]1C(=O)NC1(C(=O)C(=O)O)CC1.
What is the InChIKey of 2-[1-[[(2S,3R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]cyclopropyl]-2-oxoacetic acid?
The InChIKey is TVCVPEGLUXEECL-QYZOEREBSA-N. The full InChI is InChI=1S/C26H41N3O7/c1-15(2)17-11-14-29(19(17)21(31)28-26(12-13-26)20(30)23(33)34)22(32)18(16-9-7-6-8-10-16)27-24(35)36-25(3,4)5/h15-19H,6-14H2,1-5H3,(H,27,35)(H,28,31)(H,33,34)/t17-,18+,19+/m1/s1.
What are the key properties of 2-[1-[[(2S,3R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]cyclopropyl]-2-oxoacetic acid?
2-[1-[[(2S,3R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]cyclopropyl]-2-oxoacetic acid has a molecular weight of 507.63 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(2S,3R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carbonyl]amino]cyclopropyl]-2-oxoacetic acid is sourced from PubChem (CID 163984556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).