sodium;benzyl N-[(3S)-1-[(2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate;2-methylpropan-2-ol;sulfane;trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate

C54H88N7NaO11S2 — CID 157324165

About sodium;benzyl N-[(3S)-1-[(2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate;2-methylpropan-2-ol;sulfane;trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate

sodium;benzyl N-[(3S)-1-[(2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate;2-methylpropan-2-ol;sulfane;trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate (PubChem CID 157324165) has the molecular formula C54H88N7NaO11S2 and a molecular weight of 1098.46 g/mol. Its IUPAC name is sodium;benzyl N-[(3S)-1-[(2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate;2-methylpropan-2-ol;sulfane;trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: sodium;benzyl N-[(3S)-1-[(2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate;2-methylpropan-2-ol;sulfane;trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate
• PubChem CID: 157324165
• Molecular Formula: C54H88N7NaO11S2
• Molecular Weight: 1098.46 g/mol
• Exact Mass: 1097.59
• IUPAC Name: sodium;benzyl N-[(3S)-1-[(2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate;2-methylpropan-2-ol;sulfane;trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate
• SMILES: CC(C)(C)O.CC(C)N(C)[C@@H]1CCC(N2CC[C@H](NC(=O)OCc3ccccc3)C2=O)[C@H](C(=O)[O-])C1.CC(C)N(C)[C@@H]1CCC(N2CC[C@H](NC(=O)OCc3ccccc3)C2=O)[C@H](NC(=O)OC(C)(C)C)C1.S.S.[Na+]
• InChI: InChI=1S/C27H42N4O5.C23H33N3O5.C4H10O.Na.2H2S/c1-18(2)30(6)20-12-13-23(22(16-20)29-26(34)36-27(3,4)5)31-15-14-21(24(31)32)28-25(33)35-17-19-10-8-7-9-11-19;1-15(2)25(3)17-9-10-20(18(13-17)22(28)29)26-12-11-19(21(26)27)24-23(30)31-14-16-7-5-4-6-8-16;1-4(2,3)5;;;/h7-11,18,20-23H,12-17H2,1-6H3,(H,28,33)(H,29,34);4-8,15,17-20H,9-14H2,1-3H3,(H,24,30)(H,28,29);5H,1-3H3;;2*1H2/q;;;+1;;/p-1/t20-,21+,22-,23?;17-,18-,19+,20?;;;;/m11..../s1
• InChIKey: BEMZVFBQMPGGGW-DHOSKFSZSA-M
• XLogP: 2.82
• TPSA: 222.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1098.46
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;benzyl N-[(3S)-1-[(2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate;2-methylpropan-2-ol;sulfane;trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate?

The IUPAC name of sodium;benzyl N-[(3S)-1-[(2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate;2-methylpropan-2-ol;sulfane;trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate (CID 157324165) is sodium;benzyl N-[(3S)-1-[(2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate;2-methylpropan-2-ol;sulfane;trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for sodium;benzyl N-[(3S)-1-[(2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate;2-methylpropan-2-ol;sulfane;trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate?

The canonical SMILES for sodium;benzyl N-[(3S)-1-[(2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate;2-methylpropan-2-ol;sulfane;trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate is CC(C)(C)O.CC(C)N(C)[C@@H]1CCC(N2CC[C@H](NC(=O)OCc3ccccc3)C2=O)[C@H](C(=O)[O-])C1.CC(C)N(C)[C@@H]1CCC(N2CC[C@H](NC(=O)OCc3ccccc3)C2=O)[C@H](NC(=O)OC(C)(C)C)C1.S.S.[Na+].

What is the InChIKey of sodium;benzyl N-[(3S)-1-[(2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate;2-methylpropan-2-ol;sulfane;trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate?

The InChIKey is BEMZVFBQMPGGGW-DHOSKFSZSA-M. The full InChI is InChI=1S/C27H42N4O5.C23H33N3O5.C4H10O.Na.2H2S/c1-18(2)30(6)20-12-13-23(22(16-20)29-26(34)36-27(3,4)5)31-15-14-21(24(31)32)28-25(33)35-17-19-10-8-7-9-11-19;1-15(2)25(3)17-9-10-20(18(13-17)22(28)29)26-12-11-19(21(26)27)24-23(30)31-14-16-7-5-4-6-8-16;1-4(2,3)5;;;/h7-11,18,20-23H,12-17H2,1-6H3,(H,28,33)(H,29,34);4-8,15,17-20H,9-14H2,1-3H3,(H,24,30)(H,28,29);5H,1-3H3;;2*1H2/q;;;+1;;/p-1/t20-,21+,22-,23?;17-,18-,19+,20?;;;;/m11..../s1.

What are the key properties of sodium;benzyl N-[(3S)-1-[(2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate;2-methylpropan-2-ol;sulfane;trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate?

sodium;benzyl N-[(3S)-1-[(2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate;2-methylpropan-2-ol;sulfane;trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 1098.46 g/mol, XLogP of 2.82, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;benzyl N-[(3S)-1-[(2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-2-oxopyrrolidin-3-yl]carbamate;2-methylpropan-2-ol;sulfane;trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 157324165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).