benzyl N-[2-[[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate

C30H45N3O4 — CID 59403556

About benzyl N-[2-[[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate

benzyl N-[2-[[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 59403556) has the molecular formula C30H45N3O4 and a molecular weight of 511.71 g/mol. Its IUPAC name is benzyl N-[2-[[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 59403556
• Molecular Formula: C30H45N3O4
• Molecular Weight: 511.71 g/mol
• Exact Mass: 511.34
• IUPAC Name: benzyl N-[2-[[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: C[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(NC(=O)OCc1ccccc1)C1CCCCC1)C(C)(C)C
• InChI: InChI=1S/C30H45N3O4/c1-20-24-17-11-16-23(24)18-33(20)28(35)26(30(2,3)4)32-27(34)25(22-14-9-6-10-15-22)31-29(36)37-19-21-12-7-5-8-13-21/h5,7-8,12-13,20,22-26H,6,9-11,14-19H2,1-4H3,(H,31,36)(H,32,34)/t20-,23+,24-,25?,26-/m1/s1
• InChIKey: JTIFLLZIECXUPF-ROXXOOPVSA-N
• XLogP: 5.04
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.71
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of benzyl N-[2-[[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate (CID 59403556) is benzyl N-[2-[[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate.

What is the SMILES notation for benzyl N-[2-[[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate?

The canonical SMILES for benzyl N-[2-[[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate is C[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)C(NC(=O)OCc1ccccc1)C1CCCCC1)C(C)(C)C.

What is the InChIKey of benzyl N-[2-[[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate?

The InChIKey is JTIFLLZIECXUPF-ROXXOOPVSA-N. The full InChI is InChI=1S/C30H45N3O4/c1-20-24-17-11-16-23(24)18-33(20)28(35)26(30(2,3)4)32-27(34)25(22-14-9-6-10-15-22)31-29(36)37-19-21-12-7-5-8-13-21/h5,7-8,12-13,20,22-26H,6,9-11,14-19H2,1-4H3,(H,31,36)(H,32,34)/t20-,23+,24-,25?,26-/m1/s1.

What are the key properties of benzyl N-[2-[[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate?

benzyl N-[2-[[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 511.71 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[[(2S)-1-[(3R,3aS,6aR)-3-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 59403556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).