(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide

C27H38FN7O2 — CID 118266732

IUPAC(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide
SMILESN[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C27H38FN7O2/c28-16-23(29)18-6-8-20(9-7-18)27(37)35-15-14-22(17-4-2-1-3-5-17)24(35)26(36)30-21-12-10-19(11-13-21)25-31-33-34-32-25/h10-13,17-18,20,22-24H,1-9,14-16,29H2,(H,30,36)(H,31,32,33,34)/t18?,20?,22-,23+,24-/m0/s1
InChIKeyHSWROPVMCOHKJG-OBWQMAAISA-N
MW511.65 g/mol
LogP3.71
Rot. Bonds7

About (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide

(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 118266732) has the molecular formula C27H38FN7O2 and a molecular weight of 511.65 g/mol. Its IUPAC name is (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide
PubChem CID118266732
Molecular FormulaC27H38FN7O2
Molecular Weight511.65 g/mol
Exact Mass511.31
IUPAC Name(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide
SMILESN[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C27H38FN7O2/c28-16-23(29)18-6-8-20(9-7-18)27(37)35-15-14-22(17-4-2-1-3-5-17)24(35)26(36)30-21-12-10-19(11-13-21)25-31-33-34-32-25/h10-13,17-18,20,22-24H,1-9,14-16,29H2,(H,30,36)(H,31,32,33,34)/t18?,20?,22-,23+,24-/m0/s1
InChIKeyHSWROPVMCOHKJG-OBWQMAAISA-N
XLogP3.71
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide (CID 118266732) is (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide is 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 (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is HSWROPVMCOHKJG-OBWQMAAISA-N. The full InChI is InChI=1S/C27H38FN7O2/c28-16-23(29)18-6-8-20(9-7-18)27(37)35-15-14-22(17-4-2-1-3-5-17)24(35)26(36)30-21-12-10-19(11-13-21)25-31-33-34-32-25/h10-13,17-18,20,22-24H,1-9,14-16,29H2,(H,30,36)(H,31,32,33,34)/t18?,20?,22-,23+,24-/m0/s1.
What are the key properties of (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide?
(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 511.65 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[4-(2H-tetrazol-5-yl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118266732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).