(3S)-3-[[(2S)-2-[[(1S)-1-(4-cyclopropyloxyphenyl)-2,2-difluoroethyl]amino]-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-2-oxo-N-propan-2-ylhexanamide

C25H34F2N6O4 — CID 90396171

IUPAC(3S)-3-[[(2S)-2-[[(1S)-1-(4-cyclopropyloxyphenyl)-2,2-difluoroethyl]amino]-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-2-oxo-N-propan-2-ylhexanamide
SMILESCCC[C@H](NC(=O)[C@H](Cc1ncn[nH]1)N[C@@H](c1ccc(OC2CC2)cc1)C(F)F)C(=O)C(=O)NC(C)C
InChIInChI=1S/C25H34F2N6O4/c1-4-5-18(22(34)25(36)30-14(2)3)32-24(35)19(12-20-28-13-29-33-20)31-21(23(26)27)15-6-8-16(9-7-15)37-17-10-11-17/h6-9,13-14,17-19,21,23,31H,4-5,10-12H2,1-3H3,(H,30,36)(H,32,35)(H,28,29,33)/t18-,19-,21-/m0/s1
InChIKeyAUEMUQHFGQZKRW-ZJOUEHCJSA-N
MW520.58 g/mol
LogP2.23
Rot. Bonds15

About (3S)-3-[[(2S)-2-[[(1S)-1-(4-cyclopropyloxyphenyl)-2,2-difluoroethyl]amino]-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-2-oxo-N-propan-2-ylhexanamide

(3S)-3-[[(2S)-2-[[(1S)-1-(4-cyclopropyloxyphenyl)-2,2-difluoroethyl]amino]-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-2-oxo-N-propan-2-ylhexanamide (PubChem CID 90396171) has the molecular formula C25H34F2N6O4 and a molecular weight of 520.58 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(1S)-1-(4-cyclopropyloxyphenyl)-2,2-difluoroethyl]amino]-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-2-oxo-N-propan-2-ylhexanamide.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(1S)-1-(4-cyclopropyloxyphenyl)-2,2-difluoroethyl]amino]-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-2-oxo-N-propan-2-ylhexanamide
PubChem CID90396171
Molecular FormulaC25H34F2N6O4
Molecular Weight520.58 g/mol
Exact Mass520.26
IUPAC Name(3S)-3-[[(2S)-2-[[(1S)-1-(4-cyclopropyloxyphenyl)-2,2-difluoroethyl]amino]-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-2-oxo-N-propan-2-ylhexanamide
SMILESCCC[C@H](NC(=O)[C@H](Cc1ncn[nH]1)N[C@@H](c1ccc(OC2CC2)cc1)C(F)F)C(=O)C(=O)NC(C)C
InChIInChI=1S/C25H34F2N6O4/c1-4-5-18(22(34)25(36)30-14(2)3)32-24(35)19(12-20-28-13-29-33-20)31-21(23(26)27)15-6-8-16(9-7-15)37-17-10-11-17/h6-9,13-14,17-19,21,23,31H,4-5,10-12H2,1-3H3,(H,30,36)(H,32,35)(H,28,29,33)/t18-,19-,21-/m0/s1
InChIKeyAUEMUQHFGQZKRW-ZJOUEHCJSA-N
XLogP2.23
TPSA138.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 52.23
H-Bond Donors ≤ 54
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 (3S)-3-[[(2S)-2-[[(1S)-1-(4-cyclopropyloxyphenyl)-2,2-difluoroethyl]amino]-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-2-oxo-N-propan-2-ylhexanamide?
The IUPAC name of (3S)-3-[[(2S)-2-[[(1S)-1-(4-cyclopropyloxyphenyl)-2,2-difluoroethyl]amino]-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-2-oxo-N-propan-2-ylhexanamide (CID 90396171) is (3S)-3-[[(2S)-2-[[(1S)-1-(4-cyclopropyloxyphenyl)-2,2-difluoroethyl]amino]-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-2-oxo-N-propan-2-ylhexanamide.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(1S)-1-(4-cyclopropyloxyphenyl)-2,2-difluoroethyl]amino]-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-2-oxo-N-propan-2-ylhexanamide?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(1S)-1-(4-cyclopropyloxyphenyl)-2,2-difluoroethyl]amino]-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-2-oxo-N-propan-2-ylhexanamide is CCC[C@H](NC(=O)[C@H](Cc1ncn[nH]1)N[C@@H](c1ccc(OC2CC2)cc1)C(F)F)C(=O)C(=O)NC(C)C.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(1S)-1-(4-cyclopropyloxyphenyl)-2,2-difluoroethyl]amino]-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-2-oxo-N-propan-2-ylhexanamide?
The InChIKey is AUEMUQHFGQZKRW-ZJOUEHCJSA-N. The full InChI is InChI=1S/C25H34F2N6O4/c1-4-5-18(22(34)25(36)30-14(2)3)32-24(35)19(12-20-28-13-29-33-20)31-21(23(26)27)15-6-8-16(9-7-15)37-17-10-11-17/h6-9,13-14,17-19,21,23,31H,4-5,10-12H2,1-3H3,(H,30,36)(H,32,35)(H,28,29,33)/t18-,19-,21-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(1S)-1-(4-cyclopropyloxyphenyl)-2,2-difluoroethyl]amino]-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-2-oxo-N-propan-2-ylhexanamide?
(3S)-3-[[(2S)-2-[[(1S)-1-(4-cyclopropyloxyphenyl)-2,2-difluoroethyl]amino]-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-2-oxo-N-propan-2-ylhexanamide has a molecular weight of 520.58 g/mol, XLogP of 2.23, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(1S)-1-(4-cyclopropyloxyphenyl)-2,2-difluoroethyl]amino]-3-(1H-1,2,4-triazol-5-yl)propanoyl]amino]-2-oxo-N-propan-2-ylhexanamide is sourced from PubChem (CID 90396171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).