methyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxy-1-[(2S)-2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate

C32H41BrN2O6 — CID 59287034

IUPACmethyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxy-1-[(2S)-2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
SMILESC=CCCCCCOC(=O)N[C@H](C(=O)N1C[C@H](Oc2ccc3ccccc3c2Br)C[C@H]1C(=O)OC)C1CCCCC1
InChIInChI=1S/C32H41BrN2O6/c1-3-4-5-6-12-19-40-32(38)34-29(23-14-8-7-9-15-23)30(36)35-21-24(20-26(35)31(37)39-2)41-27-18-17-22-13-10-11-16-25(22)28(27)33/h3,10-11,13,16-18,23-24,26,29H,1,4-9,12,14-15,19-21H2,2H3,(H,34,38)/t24-,26+,29+/m1/s1
InChIKeyVFBIDVBMHZUDIA-AZIXZEHSSA-N
MW629.59 g/mol
LogP6.55
Rot. Bonds12

About methyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxy-1-[(2S)-2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxy-1-[(2S)-2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate (PubChem CID 59287034) has the molecular formula C32H41BrN2O6 and a molecular weight of 629.59 g/mol. Its IUPAC name is methyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxy-1-[(2S)-2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxy-1-[(2S)-2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
PubChem CID59287034
Molecular FormulaC32H41BrN2O6
Molecular Weight629.59 g/mol
Exact Mass628.21
IUPAC Namemethyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxy-1-[(2S)-2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
SMILESC=CCCCCCOC(=O)N[C@H](C(=O)N1C[C@H](Oc2ccc3ccccc3c2Br)C[C@H]1C(=O)OC)C1CCCCC1
InChIInChI=1S/C32H41BrN2O6/c1-3-4-5-6-12-19-40-32(38)34-29(23-14-8-7-9-15-23)30(36)35-21-24(20-26(35)31(37)39-2)41-27-18-17-22-13-10-11-16-25(22)28(27)33/h3,10-11,13,16-18,23-24,26,29H,1,4-9,12,14-15,19-21H2,2H3,(H,34,38)/t24-,26+,29+/m1/s1
InChIKeyVFBIDVBMHZUDIA-AZIXZEHSSA-N
XLogP6.55
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.59
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxy-1-[(2S)-2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxy-1-[(2S)-2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate (CID 59287034) is methyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxy-1-[(2S)-2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxy-1-[(2S)-2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxy-1-[(2S)-2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate is C=CCCCCCOC(=O)N[C@H](C(=O)N1C[C@H](Oc2ccc3ccccc3c2Br)C[C@H]1C(=O)OC)C1CCCCC1.
What is the InChIKey of methyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxy-1-[(2S)-2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is VFBIDVBMHZUDIA-AZIXZEHSSA-N. The full InChI is InChI=1S/C32H41BrN2O6/c1-3-4-5-6-12-19-40-32(38)34-29(23-14-8-7-9-15-23)30(36)35-21-24(20-26(35)31(37)39-2)41-27-18-17-22-13-10-11-16-25(22)28(27)33/h3,10-11,13,16-18,23-24,26,29H,1,4-9,12,14-15,19-21H2,2H3,(H,34,38)/t24-,26+,29+/m1/s1.
What are the key properties of methyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxy-1-[(2S)-2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxy-1-[(2S)-2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 629.59 g/mol, XLogP of 6.55, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxy-1-[(2S)-2-cyclohexyl-2-(hept-6-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 59287034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).