[(1S,2S,4S)-4-(dibenzylamino)-4-[[(1R,2R,4R)-4-(dibenzylamino)-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid

C48H62N4O4 — CID 66955195

IUPAC[(1S,2S,4S)-4-(dibenzylamino)-4-[[(1R,2R,4R)-4-(dibenzylamino)-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid
SMILESC[C@@H]1C[C@H](N(Cc2ccccc2)Cc2ccccc2)CC[C@H]1N(C(=O)OC(C)(C)C)[C@@]1(N(Cc2ccccc2)Cc2ccccc2)CC[C@H](NC(=O)O)[C@@H](C)C1
InChIInChI=1S/C48H62N4O4/c1-36-30-42(50(32-38-18-10-6-11-19-38)33-39-20-12-7-13-21-39)26-27-44(36)52(46(55)56-47(3,4)5)48(29-28-43(37(2)31-48)49-45(53)54)51(34-40-22-14-8-15-23-40)35-41-24-16-9-17-25-41/h6-25,36-37,42-44,49H,26-35H2,1-5H3,(H,53,54)/t36-,37+,42-,43+,44-,48+/m1/s1
InChIKeyMKJCSWZPHPCHBD-LDXDQOKESA-N
MW759.05 g/mol
LogP10.34
Rot. Bonds13

About [(1S,2S,4S)-4-(dibenzylamino)-4-[[(1R,2R,4R)-4-(dibenzylamino)-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid

[(1S,2S,4S)-4-(dibenzylamino)-4-[[(1R,2R,4R)-4-(dibenzylamino)-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid (PubChem CID 66955195) has the molecular formula C48H62N4O4 and a molecular weight of 759.05 g/mol. Its IUPAC name is [(1S,2S,4S)-4-(dibenzylamino)-4-[[(1R,2R,4R)-4-(dibenzylamino)-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1S,2S,4S)-4-(dibenzylamino)-4-[[(1R,2R,4R)-4-(dibenzylamino)-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid
PubChem CID66955195
Molecular FormulaC48H62N4O4
Molecular Weight759.05 g/mol
Exact Mass758.48
IUPAC Name[(1S,2S,4S)-4-(dibenzylamino)-4-[[(1R,2R,4R)-4-(dibenzylamino)-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid
SMILESC[C@@H]1C[C@H](N(Cc2ccccc2)Cc2ccccc2)CC[C@H]1N(C(=O)OC(C)(C)C)[C@@]1(N(Cc2ccccc2)Cc2ccccc2)CC[C@H](NC(=O)O)[C@@H](C)C1
InChIInChI=1S/C48H62N4O4/c1-36-30-42(50(32-38-18-10-6-11-19-38)33-39-20-12-7-13-21-39)26-27-44(36)52(46(55)56-47(3,4)5)48(29-28-43(37(2)31-48)49-45(53)54)51(34-40-22-14-8-15-23-40)35-41-24-16-9-17-25-41/h6-25,36-37,42-44,49H,26-35H2,1-5H3,(H,53,54)/t36-,37+,42-,43+,44-,48+/m1/s1
InChIKeyMKJCSWZPHPCHBD-LDXDQOKESA-N
XLogP10.34
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.05
LogP ≤ 510.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1S,2S,4S)-4-(dibenzylamino)-4-[[(1R,2R,4R)-4-(dibenzylamino)-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S)-4-(dibenzylamino)-4-[[(1R,2R,4R)-4-(dibenzylamino)-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid?
The IUPAC name of [(1S,2S,4S)-4-(dibenzylamino)-4-[[(1R,2R,4R)-4-(dibenzylamino)-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid (CID 66955195) is [(1S,2S,4S)-4-(dibenzylamino)-4-[[(1R,2R,4R)-4-(dibenzylamino)-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid.
What is the SMILES notation for [(1S,2S,4S)-4-(dibenzylamino)-4-[[(1R,2R,4R)-4-(dibenzylamino)-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid?
The canonical SMILES for [(1S,2S,4S)-4-(dibenzylamino)-4-[[(1R,2R,4R)-4-(dibenzylamino)-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid is C[C@@H]1C[C@H](N(Cc2ccccc2)Cc2ccccc2)CC[C@H]1N(C(=O)OC(C)(C)C)[C@@]1(N(Cc2ccccc2)Cc2ccccc2)CC[C@H](NC(=O)O)[C@@H](C)C1.
What is the InChIKey of [(1S,2S,4S)-4-(dibenzylamino)-4-[[(1R,2R,4R)-4-(dibenzylamino)-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid?
The InChIKey is MKJCSWZPHPCHBD-LDXDQOKESA-N. The full InChI is InChI=1S/C48H62N4O4/c1-36-30-42(50(32-38-18-10-6-11-19-38)33-39-20-12-7-13-21-39)26-27-44(36)52(46(55)56-47(3,4)5)48(29-28-43(37(2)31-48)49-45(53)54)51(34-40-22-14-8-15-23-40)35-41-24-16-9-17-25-41/h6-25,36-37,42-44,49H,26-35H2,1-5H3,(H,53,54)/t36-,37+,42-,43+,44-,48+/m1/s1.
What are the key properties of [(1S,2S,4S)-4-(dibenzylamino)-4-[[(1R,2R,4R)-4-(dibenzylamino)-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid?
[(1S,2S,4S)-4-(dibenzylamino)-4-[[(1R,2R,4R)-4-(dibenzylamino)-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid has a molecular weight of 759.05 g/mol, XLogP of 10.34, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S)-4-(dibenzylamino)-4-[[(1R,2R,4R)-4-(dibenzylamino)-2-methylcyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylcyclohexyl]carbamic acid is sourced from PubChem (CID 66955195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).