(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-(diaminomethylideneamino)pentanoic acid

C19H27N5O3 — CID 51346935

IUPAC(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-(diaminomethylideneamino)pentanoic acid
SMILESCC1(C)N2Cc3ccccc3C[C@H]2C(=O)N1[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C19H27N5O3/c1-19(2)23-11-13-7-4-3-6-12(13)10-15(23)16(25)24(19)14(17(26)27)8-5-9-22-18(20)21/h3-4,6-7,14-15H,5,8-11H2,1-2H3,(H,26,27)(H4,20,21,22)/t14-,15-/m0/s1
InChIKeyNTFNPNANKMKWBN-GJZGRUSLSA-N
MW373.46 g/mol
LogP0.50
Rot. Bonds6

About (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 51346935) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID51346935
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-(diaminomethylideneamino)pentanoic acid
SMILESCC1(C)N2Cc3ccccc3C[C@H]2C(=O)N1[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C19H27N5O3/c1-19(2)23-11-13-7-4-3-6-12(13)10-15(23)16(25)24(19)14(17(26)27)8-5-9-22-18(20)21/h3-4,6-7,14-15H,5,8-11H2,1-2H3,(H,26,27)(H4,20,21,22)/t14-,15-/m0/s1
InChIKeyNTFNPNANKMKWBN-GJZGRUSLSA-N
XLogP0.50
TPSA125.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-(diaminomethylideneamino)pentanoic acid (CID 51346935) is (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-(diaminomethylideneamino)pentanoic acid is CC1(C)N2Cc3ccccc3C[C@H]2C(=O)N1[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is NTFNPNANKMKWBN-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-19(2)23-11-13-7-4-3-6-12(13)10-15(23)16(25)24(19)14(17(26)27)8-5-9-22-18(20)21/h3-4,6-7,14-15H,5,8-11H2,1-2H3,(H,26,27)(H4,20,21,22)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 373.46 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 51346935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).