(2S)-2-amino-N-[2-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-3-methylbutanamide

C13H17N5O2Se — CID 82963468

IUPAC(2S)-2-amino-N-[2-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)Nc1cccc2c1N=[Se]=N2
InChIInChI=1S/C13H17N5O2Se/c1-7(2)11(14)13(20)15-6-10(19)16-8-4-3-5-9-12(8)18-21-17-9/h3-5,7,11H,6,14H2,1-2H3,(H,15,20)(H,16,19)/t11-/m0/s1
InChIKeyKQWUXXSOPRHELS-NSHDSACASA-N
MW354.27 g/mol
LogP1.07
Rot. Bonds5

About (2S)-2-amino-N-[2-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-3-methylbutanamide

(2S)-2-amino-N-[2-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-3-methylbutanamide (PubChem CID 82963468) has the molecular formula C13H17N5O2Se and a molecular weight of 354.27 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-3-methylbutanamide
PubChem CID82963468
Molecular FormulaC13H17N5O2Se
Molecular Weight354.27 g/mol
Exact Mass355.05
IUPAC Name(2S)-2-amino-N-[2-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)Nc1cccc2c1N=[Se]=N2
InChIInChI=1S/C13H17N5O2Se/c1-7(2)11(14)13(20)15-6-10(19)16-8-4-3-5-9-12(8)18-21-17-9/h3-5,7,11H,6,14H2,1-2H3,(H,15,20)(H,16,19)/t11-/m0/s1
InChIKeyKQWUXXSOPRHELS-NSHDSACASA-N
XLogP1.07
TPSA108.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-[2-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-3-methylbutanamide with MolForge

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Related Compounds

(2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide
CID 81424178
(2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride
CID 119271120
(2S)-2-amino-N-[2-[2-(methoxymethyl)anilino]-2-oxoethyl]-3-methylbutanamide
CID 82963336
(2S)-2-amino-N-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-4-methylsulfanylbutanamide
CID 61179305
(2S)-2-amino-N-[2-[[2-(dimethylamino)-3-pyridinyl]amino]-2-oxoethyl]-3-methylbutanamide
CID 82963467
(2S)-2-amino-N-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-phenylpropanamide
CID 61179304
(2S)-2-amino-3-methyl-N-[2-(4-methylanilino)-2-oxoethyl]butanamide
CID 82962341
(2S)-2-amino-N-[2-(4-iodo-2-methylanilino)-2-oxoethyl]-3-methylbutanamide
CID 82961519
2-amino-3-methyl-N-[2-(naphthalen-1-ylamino)-2-oxoethyl]pentanamide;hydrochloride
CID 119767808
(2S)-2-amino-N-[2-(2-hydroxy-4-methoxyanilino)-2-oxoethyl]-3-methylbutanamide
CID 102695315
(2S)-2-amino-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride
CID 119268231
(2S)-2-amino-N-[2-[3-(hydroxymethyl)anilino]-2-oxoethyl]-3-methylbutanamide
CID 82962538

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-3-methylbutanamide (CID 82963468) is (2S)-2-amino-N-[2-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)NCC(=O)Nc1cccc2c1N=[Se]=N2.
What is the InChIKey of (2S)-2-amino-N-[2-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-3-methylbutanamide?
The InChIKey is KQWUXXSOPRHELS-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N5O2Se/c1-7(2)11(14)13(20)15-6-10(19)16-8-4-3-5-9-12(8)18-21-17-9/h3-5,7,11H,6,14H2,1-2H3,(H,15,20)(H,16,19)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-3-methylbutanamide?
(2S)-2-amino-N-[2-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-3-methylbutanamide has a molecular weight of 354.27 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 82963468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).