tert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[methyl-[(3R)-3-methylcyclohexyl]amino]-4-oxobutanoate

C39H69N5O8 — CID 67556951

About tert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[methyl-[(3R)-3-methylcyclohexyl]amino]-4-oxobutanoate

tert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[methyl-[(3R)-3-methylcyclohexyl]amino]-4-oxobutanoate (PubChem CID 67556951) has the molecular formula C39H69N5O8 and a molecular weight of 736.01 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[methyl-[(3R)-3-methylcyclohexyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[methyl-[(3R)-3-methylcyclohexyl]amino]-4-oxobutanoate
• PubChem CID: 67556951
• Molecular Formula: C39H69N5O8
• Molecular Weight: 736.01 g/mol
• Exact Mass: 735.51
• IUPAC Name: tert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[methyl-[(3R)-3-methylcyclohexyl]amino]-4-oxobutanoate
• SMILES: C[C@@H]1CCCC(N(C)[C@@H](CC(=O)OC(C)(C)C)C(=O)N2CCCC[C@H]2CCOC2CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)C1
• InChI: InChI=1S/C39H69N5O8/c1-27-15-14-17-29(25-27)42(11)31(26-32(45)50-37(2,3)4)33(46)44-21-13-12-16-28(44)20-24-49-30-18-22-43(23-19-30)34(40-35(47)51-38(5,6)7)41-36(48)52-39(8,9)10/h27-31H,12-26H2,1-11H3,(H,40,41,47,48)/t27-,28+,29?,31+/m1/s1
• InChIKey: XCTXLOUWFWHOBB-VPYHNMNYSA-N
• XLogP: 6.67
• TPSA: 139.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.01
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[methyl-[(3R)-3-methylcyclohexyl]amino]-4-oxobutanoate?

The IUPAC name of tert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[methyl-[(3R)-3-methylcyclohexyl]amino]-4-oxobutanoate (CID 67556951) is tert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[methyl-[(3R)-3-methylcyclohexyl]amino]-4-oxobutanoate.

What is the SMILES notation for tert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[methyl-[(3R)-3-methylcyclohexyl]amino]-4-oxobutanoate?

The canonical SMILES for tert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[methyl-[(3R)-3-methylcyclohexyl]amino]-4-oxobutanoate is C[C@@H]1CCCC(N(C)[C@@H](CC(=O)OC(C)(C)C)C(=O)N2CCCC[C@H]2CCOC2CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)C1.

What is the InChIKey of tert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[methyl-[(3R)-3-methylcyclohexyl]amino]-4-oxobutanoate?

The InChIKey is XCTXLOUWFWHOBB-VPYHNMNYSA-N. The full InChI is InChI=1S/C39H69N5O8/c1-27-15-14-17-29(25-27)42(11)31(26-32(45)50-37(2,3)4)33(46)44-21-13-12-16-28(44)20-24-49-30-18-22-43(23-19-30)34(40-35(47)51-38(5,6)7)41-36(48)52-39(8,9)10/h27-31H,12-26H2,1-11H3,(H,40,41,47,48)/t27-,28+,29?,31+/m1/s1.

What are the key properties of tert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[methyl-[(3R)-3-methylcyclohexyl]amino]-4-oxobutanoate?

tert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[methyl-[(3R)-3-methylcyclohexyl]amino]-4-oxobutanoate has a molecular weight of 736.01 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[(2S)-2-[2-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]oxyethyl]piperidin-1-yl]-3-[methyl-[(3R)-3-methylcyclohexyl]amino]-4-oxobutanoate is sourced from PubChem (CID 67556951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).