tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate

C32H46FN7O4 — CID 118089587

IUPACtert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C32H46FN7O4/c1-32(2,3)44-31(43)35-26(19-33)21-9-11-23(12-10-21)30(42)40-18-17-25(20-7-5-4-6-8-20)27(40)29(41)34-24-15-13-22(14-16-24)28-36-38-39-37-28/h13-16,20-21,23,25-27H,4-12,17-19H2,1-3H3,(H,34,41)(H,35,43)(H,36,37,38,39)/t21?,23?,25-,26+,27-/m0/s1
InChIKeyRUHOXOLROLNPMC-VPOHRRDKSA-N
MW611.76 g/mol
LogP5.27
Rot. Bonds8

About tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate

tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate (PubChem CID 118089587) has the molecular formula C32H46FN7O4 and a molecular weight of 611.76 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate
PubChem CID118089587
Molecular FormulaC32H46FN7O4
Molecular Weight611.76 g/mol
Exact Mass611.36
IUPAC Nametert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C32H46FN7O4/c1-32(2,3)44-31(43)35-26(19-33)21-9-11-23(12-10-21)30(42)40-18-17-25(20-7-5-4-6-8-20)27(40)29(41)34-24-15-13-22(14-16-24)28-36-38-39-37-28/h13-16,20-21,23,25-27H,4-12,17-19H2,1-3H3,(H,34,41)(H,35,43)(H,36,37,38,39)/t21?,23?,25-,26+,27-/m0/s1
InChIKeyRUHOXOLROLNPMC-VPOHRRDKSA-N
XLogP5.27
TPSA142.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.76
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate (CID 118089587) is tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate is CC(C)(C)OC(=O)N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate?
The InChIKey is RUHOXOLROLNPMC-VPOHRRDKSA-N. The full InChI is InChI=1S/C32H46FN7O4/c1-32(2,3)44-31(43)35-26(19-33)21-9-11-23(12-10-21)30(42)40-18-17-25(20-7-5-4-6-8-20)27(40)29(41)34-24-15-13-22(14-16-24)28-36-38-39-37-28/h13-16,20-21,23,25-27H,4-12,17-19H2,1-3H3,(H,34,41)(H,35,43)(H,36,37,38,39)/t21?,23?,25-,26+,27-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate?
tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate has a molecular weight of 611.76 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate is sourced from PubChem (CID 118089587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).