(2S)-2-[[(3R)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-[[(1S)-5-[4-[[(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]butoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-methylpropanoic acid

C45H74N6O12 — CID 130306288

IUPAC(2S)-2-[[(3R)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-[[(1S)-5-[4-[[(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]butoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-methylpropanoic acid
SMILESCC1(C)CC(NC(=O)OC[C@](C)(COC(=O)NC[C@]2(C)CC(NC(=O)OCCCCOC(=O)NC[C@]3(C)CC(N=C=O)CC(C)(C)C3)CC(C)(C)C2)C(=O)O)C[C@](C)(CN=C=O)C1
InChIInChI=1S/C45H74N6O12/c1-39(2)15-31(49-30-53)18-43(8,22-39)25-47-35(56)60-13-11-12-14-61-37(58)50-33-17-41(5,6)23-44(9,20-33)26-48-36(57)62-27-45(10,34(54)55)28-63-38(59)51-32-16-40(3,4)21-42(7,19-32)24-46-29-52/h31-33H,11-28H2,1-10H3,(H,47,56)(H,48,57)(H,50,58)(H,51,59)(H,54,55)/t31?,32?,33?,42-,43+,44+,45-/m0/s1
InChIKeyUAEKTEOUWOOWHC-ZRDRIERBSA-N
MW891.12 g/mol
LogP7.19
Rot. Bonds19

About (2S)-2-[[(3R)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-[[(1S)-5-[4-[[(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]butoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-methylpropanoic acid

(2S)-2-[[(3R)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-[[(1S)-5-[4-[[(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]butoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-methylpropanoic acid (PubChem CID 130306288) has the molecular formula C45H74N6O12 and a molecular weight of 891.12 g/mol. Its IUPAC name is (2S)-2-[[(3R)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-[[(1S)-5-[4-[[(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]butoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3R)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-[[(1S)-5-[4-[[(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]butoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-methylpropanoic acid
PubChem CID130306288
Molecular FormulaC45H74N6O12
Molecular Weight891.12 g/mol
Exact Mass890.54
IUPAC Name(2S)-2-[[(3R)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-[[(1S)-5-[4-[[(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]butoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-methylpropanoic acid
SMILESCC1(C)CC(NC(=O)OC[C@](C)(COC(=O)NC[C@]2(C)CC(NC(=O)OCCCCOC(=O)NC[C@]3(C)CC(N=C=O)CC(C)(C)C3)CC(C)(C)C2)C(=O)O)C[C@](C)(CN=C=O)C1
InChIInChI=1S/C45H74N6O12/c1-39(2)15-31(49-30-53)18-43(8,22-39)25-47-35(56)60-13-11-12-14-61-37(58)50-33-17-41(5,6)23-44(9,20-33)26-48-36(57)62-27-45(10,34(54)55)28-63-38(59)51-32-16-40(3,4)21-42(7,19-32)24-46-29-52/h31-33H,11-28H2,1-10H3,(H,47,56)(H,48,57)(H,50,58)(H,51,59)(H,54,55)/t31?,32?,33?,42-,43+,44+,45-/m0/s1
InChIKeyUAEKTEOUWOOWHC-ZRDRIERBSA-N
XLogP7.19
TPSA249.48 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.12
LogP ≤ 57.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze (2S)-2-[[(3R)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-[[(1S)-5-[4-[[(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]butoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-[[(1S)-5-[4-[[(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]butoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-methylpropanoic acid?
The IUPAC name of (2S)-2-[[(3R)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-[[(1S)-5-[4-[[(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]butoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-methylpropanoic acid (CID 130306288) is (2S)-2-[[(3R)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-[[(1S)-5-[4-[[(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]butoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(3R)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-[[(1S)-5-[4-[[(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]butoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-methylpropanoic acid?
The canonical SMILES for (2S)-2-[[(3R)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-[[(1S)-5-[4-[[(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]butoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-methylpropanoic acid is CC1(C)CC(NC(=O)OC[C@](C)(COC(=O)NC[C@]2(C)CC(NC(=O)OCCCCOC(=O)NC[C@]3(C)CC(N=C=O)CC(C)(C)C3)CC(C)(C)C2)C(=O)O)C[C@](C)(CN=C=O)C1.
What is the InChIKey of (2S)-2-[[(3R)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-[[(1S)-5-[4-[[(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]butoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-methylpropanoic acid?
The InChIKey is UAEKTEOUWOOWHC-ZRDRIERBSA-N. The full InChI is InChI=1S/C45H74N6O12/c1-39(2)15-31(49-30-53)18-43(8,22-39)25-47-35(56)60-13-11-12-14-61-37(58)50-33-17-41(5,6)23-44(9,20-33)26-48-36(57)62-27-45(10,34(54)55)28-63-38(59)51-32-16-40(3,4)21-42(7,19-32)24-46-29-52/h31-33H,11-28H2,1-10H3,(H,47,56)(H,48,57)(H,50,58)(H,51,59)(H,54,55)/t31?,32?,33?,42-,43+,44+,45-/m0/s1.
What are the key properties of (2S)-2-[[(3R)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-[[(1S)-5-[4-[[(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]butoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-methylpropanoic acid?
(2S)-2-[[(3R)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-[[(1S)-5-[4-[[(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]butoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-methylpropanoic acid has a molecular weight of 891.12 g/mol, XLogP of 7.19, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R)-3-(isocyanatomethyl)-3,5,5-trimethylcyclohexyl]carbamoyloxymethyl]-3-[[(1S)-5-[4-[[(1S)-5-isocyanato-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]butoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]-2-methylpropanoic acid is sourced from PubChem (CID 130306288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).