2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentanamide

C14H28N4O — CID 64705367

IUPAC2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentanamide
SMILESCC(CC(C)(N)C(N)=O)N1CCCN2CCCC2C1
InChIInChI=1S/C14H28N4O/c1-11(9-14(2,16)13(15)19)18-8-4-7-17-6-3-5-12(17)10-18/h11-12H,3-10,16H2,1-2H3,(H2,15,19)
InChIKeyQBQZWIKBMOUWTP-UHFFFAOYSA-N
MW268.40 g/mol
LogP0.14
Rot. Bonds4

About 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentanamide

2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentanamide (PubChem CID 64705367) has the molecular formula C14H28N4O and a molecular weight of 268.40 g/mol. Its IUPAC name is 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentanamide.

Molecular Properties

Compound Name2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentanamide
PubChem CID64705367
Molecular FormulaC14H28N4O
Molecular Weight268.40 g/mol
Exact Mass268.23
IUPAC Name2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentanamide
SMILESCC(CC(C)(N)C(N)=O)N1CCCN2CCCC2C1
InChIInChI=1S/C14H28N4O/c1-11(9-14(2,16)13(15)19)18-8-4-7-17-6-3-5-12(17)10-18/h11-12H,3-10,16H2,1-2H3,(H2,15,19)
InChIKeyQBQZWIKBMOUWTP-UHFFFAOYSA-N
XLogP0.14
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-methyl-4-pyrrolidin-1-ylpentanamide
CID 64726767
2-amino-2-methyl-4-(3-methylpyrrolidin-1-yl)pentanamide
CID 64711973
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanoic acid
CID 63150586
2-amino-2-methyl-4-(3-methylpiperidin-1-yl)pentanoic acid
CID 64725193
2-amino-3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-methylpropanamide
CID 79935160
2-methyl-2-(methylamino)-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pentanoic acid
CID 64705569
N-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propyl]cyclopentanamine
CID 63151841
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(ethylamino)-2-methylpentanoic acid
CID 79916085
2-(4-methylhexan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79925697
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butanenitrile
CID 62111995
methyl 2-amino-2-methyl-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pentanoate
CID 79946066
2-amino-2-methyl-4-(3-piperidin-1-ylpyrrolidin-1-yl)pentanenitrile
CID 64725328

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentanamide?
The IUPAC name of 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentanamide (CID 64705367) is 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentanamide.
What is the SMILES notation for 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentanamide?
The canonical SMILES for 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentanamide is CC(CC(C)(N)C(N)=O)N1CCCN2CCCC2C1.
What is the InChIKey of 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentanamide?
The InChIKey is QBQZWIKBMOUWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O/c1-11(9-14(2,16)13(15)19)18-8-4-7-17-6-3-5-12(17)10-18/h11-12H,3-10,16H2,1-2H3,(H2,15,19).
What are the key properties of 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentanamide?
2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentanamide has a molecular weight of 268.40 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentanamide is sourced from PubChem (CID 64705367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).