[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N'-[4-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethoxycarbonylcarbamimidoyl]-2,6-dimethylmorpholin-3-yl]carbamimidoyl]carbamic acid

C44H72N12O7 — CID 159332096

IUPAC[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N'-[4-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethoxycarbonylcarbamimidoyl]-2,6-dimethylmorpholin-3-yl]carbamimidoyl]carbamic acid
SMILESCCOC(=O)N/C(=N\[C@@H](CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CC(C)OC(C)C1N=C(NC(=O)O)N[C@@H](CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1
InChIInChI=1S/C44H72N12O7/c1-6-62-42(61)51-40(48-35(26-33-15-11-8-12-16-33)38(58)53-44(29-46)19-23-55(5)24-20-44)56-27-30(2)63-31(3)36(56)49-39(50-41(59)60)47-34(25-32-13-9-7-10-14-32)37(57)52-43(28-45)17-21-54(4)22-18-43/h30-36H,6-27H2,1-5H3,(H,52,57)(H,53,58)(H,59,60)(H2,47,49,50)(H,48,51,61)/t30?,31?,34-,35-,36?/m0/s1
InChIKeyLFBVRDFVUMWPHU-APOWHEBKSA-N
MW881.14 g/mol
LogP3.62
Rot. Bonds12

About [N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N'-[4-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethoxycarbonylcarbamimidoyl]-2,6-dimethylmorpholin-3-yl]carbamimidoyl]carbamic acid

[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N'-[4-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethoxycarbonylcarbamimidoyl]-2,6-dimethylmorpholin-3-yl]carbamimidoyl]carbamic acid (PubChem CID 159332096) has the molecular formula C44H72N12O7 and a molecular weight of 881.14 g/mol. Its IUPAC name is [N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N'-[4-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethoxycarbonylcarbamimidoyl]-2,6-dimethylmorpholin-3-yl]carbamimidoyl]carbamic acid.

Molecular Properties

Compound Name[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N'-[4-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethoxycarbonylcarbamimidoyl]-2,6-dimethylmorpholin-3-yl]carbamimidoyl]carbamic acid
PubChem CID159332096
Molecular FormulaC44H72N12O7
Molecular Weight881.14 g/mol
Exact Mass880.56
IUPAC Name[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N'-[4-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethoxycarbonylcarbamimidoyl]-2,6-dimethylmorpholin-3-yl]carbamimidoyl]carbamic acid
SMILESCCOC(=O)N/C(=N\[C@@H](CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CC(C)OC(C)C1N=C(NC(=O)O)N[C@@H](CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1
InChIInChI=1S/C44H72N12O7/c1-6-62-42(61)51-40(48-35(26-33-15-11-8-12-16-33)38(58)53-44(29-46)19-23-55(5)24-20-44)56-27-30(2)63-31(3)36(56)49-39(50-41(59)60)47-34(25-32-13-9-7-10-14-32)37(57)52-43(28-45)17-21-54(4)22-18-43/h30-36H,6-27H2,1-5H3,(H,52,57)(H,53,58)(H,59,60)(H2,47,49,50)(H,48,51,61)/t30?,31?,34-,35-,36?/m0/s1
InChIKeyLFBVRDFVUMWPHU-APOWHEBKSA-N
XLogP3.62
TPSA249.14 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.14
LogP ≤ 53.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N'-[4-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethoxycarbonylcarbamimidoyl]-2,6-dimethylmorpholin-3-yl]carbamimidoyl]carbamic acid?
The IUPAC name of [N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N'-[4-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethoxycarbonylcarbamimidoyl]-2,6-dimethylmorpholin-3-yl]carbamimidoyl]carbamic acid (CID 159332096) is [N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N'-[4-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethoxycarbonylcarbamimidoyl]-2,6-dimethylmorpholin-3-yl]carbamimidoyl]carbamic acid.
What is the SMILES notation for [N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N'-[4-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethoxycarbonylcarbamimidoyl]-2,6-dimethylmorpholin-3-yl]carbamimidoyl]carbamic acid?
The canonical SMILES for [N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N'-[4-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethoxycarbonylcarbamimidoyl]-2,6-dimethylmorpholin-3-yl]carbamimidoyl]carbamic acid is CCOC(=O)N/C(=N\[C@@H](CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1)N1CC(C)OC(C)C1N=C(NC(=O)O)N[C@@H](CC1CCCCC1)C(=O)NC1(C#N)CCN(C)CC1.
What is the InChIKey of [N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N'-[4-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethoxycarbonylcarbamimidoyl]-2,6-dimethylmorpholin-3-yl]carbamimidoyl]carbamic acid?
The InChIKey is LFBVRDFVUMWPHU-APOWHEBKSA-N. The full InChI is InChI=1S/C44H72N12O7/c1-6-62-42(61)51-40(48-35(26-33-15-11-8-12-16-33)38(58)53-44(29-46)19-23-55(5)24-20-44)56-27-30(2)63-31(3)36(56)49-39(50-41(59)60)47-34(25-32-13-9-7-10-14-32)37(57)52-43(28-45)17-21-54(4)22-18-43/h30-36H,6-27H2,1-5H3,(H,52,57)(H,53,58)(H,59,60)(H2,47,49,50)(H,48,51,61)/t30?,31?,34-,35-,36?/m0/s1.
What are the key properties of [N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N'-[4-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethoxycarbonylcarbamimidoyl]-2,6-dimethylmorpholin-3-yl]carbamimidoyl]carbamic acid?
[N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N'-[4-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethoxycarbonylcarbamimidoyl]-2,6-dimethylmorpholin-3-yl]carbamimidoyl]carbamic acid has a molecular weight of 881.14 g/mol, XLogP of 3.62, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N'-[4-[N'-[(2S)-1-[(4-cyano-1-methylpiperidin-4-yl)amino]-3-cyclohexyl-1-oxopropan-2-yl]-N-ethoxycarbonylcarbamimidoyl]-2,6-dimethylmorpholin-3-yl]carbamimidoyl]carbamic acid is sourced from PubChem (CID 159332096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).