(3R,6S)-3-(cyclopropylmethyl)-2,5-dioxo-7-(2H-tetrazol-5-yl)-6-[[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]heptanamide

C20H22F4N6O3 — CID 162205894

IUPAC(3R,6S)-3-(cyclopropylmethyl)-2,5-dioxo-7-(2H-tetrazol-5-yl)-6-[[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]heptanamide
SMILESNC(=O)C(=O)[C@@H](CC(=O)[C@H](Cc1nn[nH]n1)N[C@@H](c1ccccc1F)C(F)(F)F)CC1CC1
InChIInChI=1S/C20H22F4N6O3/c21-13-4-2-1-3-12(13)18(20(22,23)24)26-14(9-16-27-29-30-28-16)15(31)8-11(7-10-5-6-10)17(32)19(25)33/h1-4,10-11,14,18,26H,5-9H2,(H2,25,33)(H,27,28,29,30)/t11-,14+,18+/m1/s1
InChIKeyNFZRGZCKLSYDSZ-VZSAFFHGSA-N
MW470.43 g/mol
LogP1.57
Rot. Bonds12

About (3R,6S)-3-(cyclopropylmethyl)-2,5-dioxo-7-(2H-tetrazol-5-yl)-6-[[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]heptanamide

(3R,6S)-3-(cyclopropylmethyl)-2,5-dioxo-7-(2H-tetrazol-5-yl)-6-[[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]heptanamide (PubChem CID 162205894) has the molecular formula C20H22F4N6O3 and a molecular weight of 470.43 g/mol. Its IUPAC name is (3R,6S)-3-(cyclopropylmethyl)-2,5-dioxo-7-(2H-tetrazol-5-yl)-6-[[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]heptanamide.

Molecular Properties

Compound Name(3R,6S)-3-(cyclopropylmethyl)-2,5-dioxo-7-(2H-tetrazol-5-yl)-6-[[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]heptanamide
PubChem CID162205894
Molecular FormulaC20H22F4N6O3
Molecular Weight470.43 g/mol
Exact Mass470.17
IUPAC Name(3R,6S)-3-(cyclopropylmethyl)-2,5-dioxo-7-(2H-tetrazol-5-yl)-6-[[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]heptanamide
SMILESNC(=O)C(=O)[C@@H](CC(=O)[C@H](Cc1nn[nH]n1)N[C@@H](c1ccccc1F)C(F)(F)F)CC1CC1
InChIInChI=1S/C20H22F4N6O3/c21-13-4-2-1-3-12(13)18(20(22,23)24)26-14(9-16-27-29-30-28-16)15(31)8-11(7-10-5-6-10)17(32)19(25)33/h1-4,10-11,14,18,26H,5-9H2,(H2,25,33)(H,27,28,29,30)/t11-,14+,18+/m1/s1
InChIKeyNFZRGZCKLSYDSZ-VZSAFFHGSA-N
XLogP1.57
TPSA143.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-(cyclopropylmethyl)-2,5-dioxo-7-(2H-tetrazol-5-yl)-6-[[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]heptanamide?
The IUPAC name of (3R,6S)-3-(cyclopropylmethyl)-2,5-dioxo-7-(2H-tetrazol-5-yl)-6-[[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]heptanamide (CID 162205894) is (3R,6S)-3-(cyclopropylmethyl)-2,5-dioxo-7-(2H-tetrazol-5-yl)-6-[[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]heptanamide.
What is the SMILES notation for (3R,6S)-3-(cyclopropylmethyl)-2,5-dioxo-7-(2H-tetrazol-5-yl)-6-[[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]heptanamide?
The canonical SMILES for (3R,6S)-3-(cyclopropylmethyl)-2,5-dioxo-7-(2H-tetrazol-5-yl)-6-[[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]heptanamide is NC(=O)C(=O)[C@@H](CC(=O)[C@H](Cc1nn[nH]n1)N[C@@H](c1ccccc1F)C(F)(F)F)CC1CC1.
What is the InChIKey of (3R,6S)-3-(cyclopropylmethyl)-2,5-dioxo-7-(2H-tetrazol-5-yl)-6-[[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]heptanamide?
The InChIKey is NFZRGZCKLSYDSZ-VZSAFFHGSA-N. The full InChI is InChI=1S/C20H22F4N6O3/c21-13-4-2-1-3-12(13)18(20(22,23)24)26-14(9-16-27-29-30-28-16)15(31)8-11(7-10-5-6-10)17(32)19(25)33/h1-4,10-11,14,18,26H,5-9H2,(H2,25,33)(H,27,28,29,30)/t11-,14+,18+/m1/s1.
What are the key properties of (3R,6S)-3-(cyclopropylmethyl)-2,5-dioxo-7-(2H-tetrazol-5-yl)-6-[[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]heptanamide?
(3R,6S)-3-(cyclopropylmethyl)-2,5-dioxo-7-(2H-tetrazol-5-yl)-6-[[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]heptanamide has a molecular weight of 470.43 g/mol, XLogP of 1.57, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-(cyclopropylmethyl)-2,5-dioxo-7-(2H-tetrazol-5-yl)-6-[[(1S)-2,2,2-trifluoro-1-(2-fluorophenyl)ethyl]amino]heptanamide is sourced from PubChem (CID 162205894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).