tert-butyl (2S,4R)-4-(cyclohexylmethoxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C35H55N3O8 — CID 46938839

IUPACtert-butyl (2S,4R)-4-(cyclohexylmethoxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C35H55N3O8/c1-34(2,3)45-31(40)28(19-13-14-20-36-32(41)44-24-26-17-11-8-12-18-26)37-30(39)29-21-27(43-23-25-15-9-7-10-16-25)22-38(29)33(42)46-35(4,5)6/h8,11-12,17-18,25,27-29H,7,9-10,13-16,19-24H2,1-6H3,(H,36,41)(H,37,39)/t27-,28+,29+/m1/s1
InChIKeyPJBWRSPVKCDCKE-ULNSLHSMSA-N
MW645.84 g/mol
LogP5.88
Rot. Bonds13

About tert-butyl (2S,4R)-4-(cyclohexylmethoxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-(cyclohexylmethoxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 46938839) has the molecular formula C35H55N3O8 and a molecular weight of 645.84 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-(cyclohexylmethoxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-(cyclohexylmethoxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID46938839
Molecular FormulaC35H55N3O8
Molecular Weight645.84 g/mol
Exact Mass645.40
IUPAC Nametert-butyl (2S,4R)-4-(cyclohexylmethoxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C35H55N3O8/c1-34(2,3)45-31(40)28(19-13-14-20-36-32(41)44-24-26-17-11-8-12-18-26)37-30(39)29-21-27(43-23-25-15-9-7-10-16-25)22-38(29)33(42)46-35(4,5)6/h8,11-12,17-18,25,27-29H,7,9-10,13-16,19-24H2,1-6H3,(H,36,41)(H,37,39)/t27-,28+,29+/m1/s1
InChIKeyPJBWRSPVKCDCKE-ULNSLHSMSA-N
XLogP5.88
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.84
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-(cyclohexylmethoxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-(cyclohexylmethoxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 46938839) is tert-butyl (2S,4R)-4-(cyclohexylmethoxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-(cyclohexylmethoxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-(cyclohexylmethoxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-4-(cyclohexylmethoxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is PJBWRSPVKCDCKE-ULNSLHSMSA-N. The full InChI is InChI=1S/C35H55N3O8/c1-34(2,3)45-31(40)28(19-13-14-20-36-32(41)44-24-26-17-11-8-12-18-26)37-30(39)29-21-27(43-23-25-15-9-7-10-16-25)22-38(29)33(42)46-35(4,5)6/h8,11-12,17-18,25,27-29H,7,9-10,13-16,19-24H2,1-6H3,(H,36,41)(H,37,39)/t27-,28+,29+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-(cyclohexylmethoxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-(cyclohexylmethoxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 645.84 g/mol, XLogP of 5.88, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-(cyclohexylmethoxy)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 46938839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).