benzyl (NE)-N-[amino-[(3S)-3-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxopiperidin-1-yl]methylidene]carbamate

C32H46N6O7 — CID 22489549

About benzyl (NE)-N-[amino-[(3S)-3-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxopiperidin-1-yl]methylidene]carbamate

benzyl (NE)-N-[amino-[(3S)-3-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxopiperidin-1-yl]methylidene]carbamate (PubChem CID 22489549) has the molecular formula C32H46N6O7 and a molecular weight of 626.76 g/mol. Its IUPAC name is benzyl (NE)-N-[amino-[(3S)-3-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxopiperidin-1-yl]methylidene]carbamate.

Molecular Properties

• Compound Name: benzyl (NE)-N-[amino-[(3S)-3-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxopiperidin-1-yl]methylidene]carbamate
• PubChem CID: 22489549
• Molecular Formula: C32H46N6O7
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.34
• IUPAC Name: benzyl (NE)-N-[amino-[(3S)-3-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxopiperidin-1-yl]methylidene]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCN(/C(N)=N/C(=O)OCc2ccccc2)C1=O)C1CCCCC1
• InChI: InChI=1S/C32H46N6O7/c1-32(2,3)45-31(43)35-25(22-14-8-5-9-15-22)28(41)37-18-11-17-24(37)26(39)34-23-16-10-19-38(27(23)40)29(33)36-30(42)44-20-21-12-6-4-7-13-21/h4,6-7,12-13,22-25H,5,8-11,14-20H2,1-3H3,(H,34,39)(H,35,43)(H2,33,36,42)/t23-,24-,25+/m0/s1
• InChIKey: HTQMDTFEHGSYJF-CCDWMCETSA-N
• XLogP: 3.21
• TPSA: 172.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (NE)-N-[amino-[(3S)-3-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxopiperidin-1-yl]methylidene]carbamate?

The IUPAC name of benzyl (NE)-N-[amino-[(3S)-3-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxopiperidin-1-yl]methylidene]carbamate (CID 22489549) is benzyl (NE)-N-[amino-[(3S)-3-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxopiperidin-1-yl]methylidene]carbamate.

What is the SMILES notation for benzyl (NE)-N-[amino-[(3S)-3-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxopiperidin-1-yl]methylidene]carbamate?

The canonical SMILES for benzyl (NE)-N-[amino-[(3S)-3-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxopiperidin-1-yl]methylidene]carbamate is CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCN(/C(N)=N/C(=O)OCc2ccccc2)C1=O)C1CCCCC1.

What is the InChIKey of benzyl (NE)-N-[amino-[(3S)-3-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxopiperidin-1-yl]methylidene]carbamate?

The InChIKey is HTQMDTFEHGSYJF-CCDWMCETSA-N. The full InChI is InChI=1S/C32H46N6O7/c1-32(2,3)45-31(43)35-25(22-14-8-5-9-15-22)28(41)37-18-11-17-24(37)26(39)34-23-16-10-19-38(27(23)40)29(33)36-30(42)44-20-21-12-6-4-7-13-21/h4,6-7,12-13,22-25H,5,8-11,14-20H2,1-3H3,(H,34,39)(H,35,43)(H2,33,36,42)/t23-,24-,25+/m0/s1.

What are the key properties of benzyl (NE)-N-[amino-[(3S)-3-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxopiperidin-1-yl]methylidene]carbamate?

benzyl (NE)-N-[amino-[(3S)-3-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxopiperidin-1-yl]methylidene]carbamate has a molecular weight of 626.76 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (NE)-N-[amino-[(3S)-3-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxopiperidin-1-yl]methylidene]carbamate is sourced from PubChem (CID 22489549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).