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

C32H47FN7O4+ — CID 118089589

IUPACtert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CF)C1CCC(C(=O)[N+]2(c3ccc(-c4nn[nH]n4)cc3)CC[C@@H](C3CCCCC3)[C@H]2C(N)=O)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(24-15-13-22(14-16-24)29-36-38-39-37-29)18-17-25(27(40)28(34)41)20-7-5-4-6-8-20/h13-16,20-21,23,25-27H,4-12,17-19H2,1-3H3,(H3-,34,35,36,37,38,39,41,43)/p+1/t21?,23?,25-,26+,27-,40?/m0/s1
InChIKeyXQYRRZZIGKKUJH-HACCWXBASA-O
MW612.77 g/mol
LogP4.82
Rot. Bonds8

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

tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate (PubChem CID 118089589) has the molecular formula C32H47FN7O4+ and a molecular weight of 612.77 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate
PubChem CID118089589
Molecular FormulaC32H47FN7O4+
Molecular Weight612.77 g/mol
Exact Mass612.37
IUPAC Nametert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CF)C1CCC(C(=O)[N+]2(c3ccc(-c4nn[nH]n4)cc3)CC[C@@H](C3CCCCC3)[C@H]2C(N)=O)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(24-15-13-22(14-16-24)29-36-38-39-37-29)18-17-25(27(40)28(34)41)20-7-5-4-6-8-20/h13-16,20-21,23,25-27H,4-12,17-19H2,1-3H3,(H3-,34,35,36,37,38,39,41,43)/p+1/t21?,23?,25-,26+,27-,40?/m0/s1
InChIKeyXQYRRZZIGKKUJH-HACCWXBASA-O
XLogP4.82
TPSA152.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.77
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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

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Related Compounds

(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-methyl-4-phenyl-N-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]butanamide
CID 15544699
4-(aminomethyl)-~{N}-[(2~{S})-1-oxidanylidene-3-phenyl-1-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]amino]propan-2-yl]cyclohexane-1-carboxamide
CID 168477806
3-(t-Butoxycarbonylamino)-3-methyl-N-[2,3,4,5-tetrahydro-2-oxo-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-1H-1-benzazepin-3(R)-yl]-butanamide
CID 18651480
2-(2-fluoroanilino)-1-[(2S)-2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethanone
CID 59200566
N-cyclohexyl-2-(3-fluoro-N-[2-[4-(2H-tetrazol-5-yl)anilino]acetyl]anilino)-2-(2-methylphenyl)acetamide
CID 68057445
tert-butyl N-[3-(3-fluorophenyl)-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamate
CID 68471761
tert-butyl N-[(2S)-3-(3-fluorophenyl)-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamate
CID 68471766
tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-2-yl]carbamate
CID 69373356
tert-butyl N-[[4-[[(2S)-3-(4-bromophenyl)-1-[3-fluoro-4-(2H-tetrazol-5-yl)anilino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 117982431
tert-butyl N-[[4-[[(2S)-3-(4-bromo-3-fluorophenyl)-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 117982521
tert-butyl [(trans-4-{[(2S)-3-(4'-{[4-(dimethylamino)cyclohexyl]carbamoyl}-2'-methylbiphenyl-3-yl)-1-{[3-fluoro-4-(1H-tetrazol-5-yl)phenyl]amino}-1-oxopropan-2-yl]carbamoyl}cyclohexyl)methyl]carbamate
CID 117984249
tert-butyl N-[[4-[[(2S)-3-(3-bromophenyl)-1-[3-fluoro-4-(2H-tetrazol-5-yl)anilino]-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 117984270

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate (CID 118089589) is tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate is CC(C)(C)OC(=O)N[C@H](CF)C1CCC(C(=O)[N+]2(c3ccc(-c4nn[nH]n4)cc3)CC[C@@H](C3CCCCC3)[C@H]2C(N)=O)CC1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate?
The InChIKey is XQYRRZZIGKKUJH-HACCWXBASA-O. 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(24-15-13-22(14-16-24)29-36-38-39-37-29)18-17-25(27(40)28(34)41)20-7-5-4-6-8-20/h13-16,20-21,23,25-27H,4-12,17-19H2,1-3H3,(H3-,34,35,36,37,38,39,41,43)/p+1/t21?,23?,25-,26+,27-,40?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate?
tert-butyl N-[(1S)-1-[4-[(2S,3S)-2-carbamoyl-3-cyclohexyl-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate has a molecular weight of 612.77 g/mol, XLogP of 4.82, 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)-2-carbamoyl-3-cyclohexyl-1-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidin-1-ium-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate is sourced from PubChem (CID 118089589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).