N-[[7-[(2S)-2-cyclopentyl-2-phenylacetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide

C27H31N5O2 — CID 26358650

IUPACN-[[7-[(2S)-2-cyclopentyl-2-phenylacetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide
SMILESO=C(NCc1nnc2n1CCN(C(=O)[C@H](c1ccccc1)C1CCCC1)CC2)c1ccccc1
InChIInChI=1S/C27H31N5O2/c33-26(22-13-5-2-6-14-22)28-19-24-30-29-23-15-16-31(17-18-32(23)24)27(34)25(21-11-7-8-12-21)20-9-3-1-4-10-20/h1-6,9-10,13-14,21,25H,7-8,11-12,15-19H2,(H,28,33)/t25-/m1/s1
InChIKeyVZESOZUZCROHSU-RUZDIDTESA-N
MW457.58 g/mol
LogP3.57
Rot. Bonds6

About N-[[7-[(2S)-2-cyclopentyl-2-phenylacetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide

N-[[7-[(2S)-2-cyclopentyl-2-phenylacetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide (PubChem CID 26358650) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[[7-[(2S)-2-cyclopentyl-2-phenylacetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[7-[(2S)-2-cyclopentyl-2-phenylacetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide
PubChem CID26358650
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC NameN-[[7-[(2S)-2-cyclopentyl-2-phenylacetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide
SMILESO=C(NCc1nnc2n1CCN(C(=O)[C@H](c1ccccc1)C1CCCC1)CC2)c1ccccc1
InChIInChI=1S/C27H31N5O2/c33-26(22-13-5-2-6-14-22)28-19-24-30-29-23-15-16-31(17-18-32(23)24)27(34)25(21-11-7-8-12-21)20-9-3-1-4-10-20/h1-6,9-10,13-14,21,25H,7-8,11-12,15-19H2,(H,28,33)/t25-/m1/s1
InChIKeyVZESOZUZCROHSU-RUZDIDTESA-N
XLogP3.57
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[7-[(2S)-2-cyclopentyl-2-phenylacetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[7-[(2S)-2-cyclopentyl-2-phenylacetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide?
The IUPAC name of N-[[7-[(2S)-2-cyclopentyl-2-phenylacetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide (CID 26358650) is N-[[7-[(2S)-2-cyclopentyl-2-phenylacetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide.
What is the SMILES notation for N-[[7-[(2S)-2-cyclopentyl-2-phenylacetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide?
The canonical SMILES for N-[[7-[(2S)-2-cyclopentyl-2-phenylacetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide is O=C(NCc1nnc2n1CCN(C(=O)[C@H](c1ccccc1)C1CCCC1)CC2)c1ccccc1.
What is the InChIKey of N-[[7-[(2S)-2-cyclopentyl-2-phenylacetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide?
The InChIKey is VZESOZUZCROHSU-RUZDIDTESA-N. The full InChI is InChI=1S/C27H31N5O2/c33-26(22-13-5-2-6-14-22)28-19-24-30-29-23-15-16-31(17-18-32(23)24)27(34)25(21-11-7-8-12-21)20-9-3-1-4-10-20/h1-6,9-10,13-14,21,25H,7-8,11-12,15-19H2,(H,28,33)/t25-/m1/s1.
What are the key properties of N-[[7-[(2S)-2-cyclopentyl-2-phenylacetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide?
N-[[7-[(2S)-2-cyclopentyl-2-phenylacetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide has a molecular weight of 457.58 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[(2S)-2-cyclopentyl-2-phenylacetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide is sourced from PubChem (CID 26358650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).