3-amino-3-[(2S)-2-aminopropanoyl]-1,5-bis(cyclopropylmethyl)-1,5-benzodiazepine-2,4-dione

C20H26N4O3 — CID 69033315

IUPAC3-amino-3-[(2S)-2-aminopropanoyl]-1,5-bis(cyclopropylmethyl)-1,5-benzodiazepine-2,4-dione
SMILESC[C@H](N)C(=O)C1(N)C(=O)N(CC2CC2)c2ccccc2N(CC2CC2)C1=O
InChIInChI=1S/C20H26N4O3/c1-12(21)17(25)20(22)18(26)23(10-13-6-7-13)15-4-2-3-5-16(15)24(19(20)27)11-14-8-9-14/h2-5,12-14H,6-11,21-22H2,1H3/t12-/m0/s1
InChIKeyAVROQAMIJDIQNL-LBPRGKRZSA-N
MW370.45 g/mol
LogP0.80
Rot. Bonds6

About 3-amino-3-[(2S)-2-aminopropanoyl]-1,5-bis(cyclopropylmethyl)-1,5-benzodiazepine-2,4-dione

3-amino-3-[(2S)-2-aminopropanoyl]-1,5-bis(cyclopropylmethyl)-1,5-benzodiazepine-2,4-dione (PubChem CID 69033315) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-amino-3-[(2S)-2-aminopropanoyl]-1,5-bis(cyclopropylmethyl)-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name3-amino-3-[(2S)-2-aminopropanoyl]-1,5-bis(cyclopropylmethyl)-1,5-benzodiazepine-2,4-dione
PubChem CID69033315
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name3-amino-3-[(2S)-2-aminopropanoyl]-1,5-bis(cyclopropylmethyl)-1,5-benzodiazepine-2,4-dione
SMILESC[C@H](N)C(=O)C1(N)C(=O)N(CC2CC2)c2ccccc2N(CC2CC2)C1=O
InChIInChI=1S/C20H26N4O3/c1-12(21)17(25)20(22)18(26)23(10-13-6-7-13)15-4-2-3-5-16(15)24(19(20)27)11-14-8-9-14/h2-5,12-14H,6-11,21-22H2,1H3/t12-/m0/s1
InChIKeyAVROQAMIJDIQNL-LBPRGKRZSA-N
XLogP0.80
TPSA109.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[(2S)-2-aminopropanoyl]-1,5-bis(cyclopropylmethyl)-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 3-amino-3-[(2S)-2-aminopropanoyl]-1,5-bis(cyclopropylmethyl)-1,5-benzodiazepine-2,4-dione (CID 69033315) is 3-amino-3-[(2S)-2-aminopropanoyl]-1,5-bis(cyclopropylmethyl)-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 3-amino-3-[(2S)-2-aminopropanoyl]-1,5-bis(cyclopropylmethyl)-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 3-amino-3-[(2S)-2-aminopropanoyl]-1,5-bis(cyclopropylmethyl)-1,5-benzodiazepine-2,4-dione is C[C@H](N)C(=O)C1(N)C(=O)N(CC2CC2)c2ccccc2N(CC2CC2)C1=O.
What is the InChIKey of 3-amino-3-[(2S)-2-aminopropanoyl]-1,5-bis(cyclopropylmethyl)-1,5-benzodiazepine-2,4-dione?
The InChIKey is AVROQAMIJDIQNL-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-12(21)17(25)20(22)18(26)23(10-13-6-7-13)15-4-2-3-5-16(15)24(19(20)27)11-14-8-9-14/h2-5,12-14H,6-11,21-22H2,1H3/t12-/m0/s1.
What are the key properties of 3-amino-3-[(2S)-2-aminopropanoyl]-1,5-bis(cyclopropylmethyl)-1,5-benzodiazepine-2,4-dione?
3-amino-3-[(2S)-2-aminopropanoyl]-1,5-bis(cyclopropylmethyl)-1,5-benzodiazepine-2,4-dione has a molecular weight of 370.45 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[(2S)-2-aminopropanoyl]-1,5-bis(cyclopropylmethyl)-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 69033315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).