tert-butyl N-[(3S)-3-[(2,4-dihydroxybenzoyl)amino]-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate

C22H26N6O5 — CID 25106126

IUPACtert-butyl N-[(3S)-3-[(2,4-dihydroxybenzoyl)amino]-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@H](NC(=O)c1ccc(O)cc1O)c1nc(-c2ccncc2)n[nH]1
InChIInChI=1S/C22H26N6O5/c1-22(2,3)33-21(32)24-11-8-16(25-20(31)15-5-4-14(29)12-17(15)30)19-26-18(27-28-19)13-6-9-23-10-7-13/h4-7,9-10,12,16,29-30H,8,11H2,1-3H3,(H,24,32)(H,25,31)(H,26,27,28)/t16-/m0/s1
InChIKeyPGOAXRKXURWLQC-INIZCTEOSA-N
MW454.49 g/mol
LogP2.66
Rot. Bonds7

About tert-butyl N-[(3S)-3-[(2,4-dihydroxybenzoyl)amino]-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate

tert-butyl N-[(3S)-3-[(2,4-dihydroxybenzoyl)amino]-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate (PubChem CID 25106126) has the molecular formula C22H26N6O5 and a molecular weight of 454.49 g/mol. Its IUPAC name is tert-butyl N-[(3S)-3-[(2,4-dihydroxybenzoyl)amino]-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-3-[(2,4-dihydroxybenzoyl)amino]-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate
PubChem CID25106126
Molecular FormulaC22H26N6O5
Molecular Weight454.49 g/mol
Exact Mass454.20
IUPAC Nametert-butyl N-[(3S)-3-[(2,4-dihydroxybenzoyl)amino]-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@H](NC(=O)c1ccc(O)cc1O)c1nc(-c2ccncc2)n[nH]1
InChIInChI=1S/C22H26N6O5/c1-22(2,3)33-21(32)24-11-8-16(25-20(31)15-5-4-14(29)12-17(15)30)19-26-18(27-28-19)13-6-9-23-10-7-13/h4-7,9-10,12,16,29-30H,8,11H2,1-3H3,(H,24,32)(H,25,31)(H,26,27,28)/t16-/m0/s1
InChIKeyPGOAXRKXURWLQC-INIZCTEOSA-N
XLogP2.66
TPSA162.35 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-3-[(2,4-dihydroxybenzoyl)amino]-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-3-[(2,4-dihydroxybenzoyl)amino]-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate (CID 25106126) is tert-butyl N-[(3S)-3-[(2,4-dihydroxybenzoyl)amino]-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-3-[(2,4-dihydroxybenzoyl)amino]-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-3-[(2,4-dihydroxybenzoyl)amino]-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate is CC(C)(C)OC(=O)NCC[C@H](NC(=O)c1ccc(O)cc1O)c1nc(-c2ccncc2)n[nH]1.
What is the InChIKey of tert-butyl N-[(3S)-3-[(2,4-dihydroxybenzoyl)amino]-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate?
The InChIKey is PGOAXRKXURWLQC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N6O5/c1-22(2,3)33-21(32)24-11-8-16(25-20(31)15-5-4-14(29)12-17(15)30)19-26-18(27-28-19)13-6-9-23-10-7-13/h4-7,9-10,12,16,29-30H,8,11H2,1-3H3,(H,24,32)(H,25,31)(H,26,27,28)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-3-[(2,4-dihydroxybenzoyl)amino]-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate?
tert-butyl N-[(3S)-3-[(2,4-dihydroxybenzoyl)amino]-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate has a molecular weight of 454.49 g/mol, XLogP of 2.66, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-3-[(2,4-dihydroxybenzoyl)amino]-3-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)propyl]carbamate is sourced from PubChem (CID 25106126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).