(2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)ethyl]pentanamide

C24H26N6O3 — CID 52943138

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)ethyl]pentanamide
SMILESNC(N)=NCCC[C@H](N)C(=O)NCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C24H26N6O3/c25-18(10-5-11-29-24(26)27)22(32)28-12-13-30-20-15-7-2-3-8-16(15)21(31)19(20)14-6-1-4-9-17(14)23(30)33/h1-4,6-9,18H,5,10-13,25H2,(H,28,32)(H4,26,27,29)/t18-/m0/s1
InChIKeyBVLHDXWAIIFJGE-SFHVURJKSA-N
MW446.51 g/mol
LogP0.71
Rot. Bonds8

About (2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)ethyl]pentanamide

(2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)ethyl]pentanamide (PubChem CID 52943138) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)ethyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)ethyl]pentanamide
PubChem CID52943138
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)ethyl]pentanamide
SMILESNC(N)=NCCC[C@H](N)C(=O)NCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C24H26N6O3/c25-18(10-5-11-29-24(26)27)22(32)28-12-13-30-20-15-7-2-3-8-16(15)21(31)19(20)14-6-1-4-9-17(14)23(30)33/h1-4,6-9,18H,5,10-13,25H2,(H,28,32)(H4,26,27,29)/t18-/m0/s1
InChIKeyBVLHDXWAIIFJGE-SFHVURJKSA-N
XLogP0.71
TPSA158.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'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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Related Compounds

(2S)-2-amino-5-(diaminomethylideneamino)-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]pentanamide
CID 52947994
2-amino-N-[2-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)ethyl]acetamide
CID 52946484
6-[(4R)-4,8-diamino-3-oxooctyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 52947984
6-[(5R)-5,9-diamino-4-oxononyl]indeno[1,2-c]isoquinoline-5,11-dione;dihydrochloride
CID 90664576
6-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]indeno[1,2-c]isoquinoline-5,11-dione;ethane
CID 158110774
6-(3-bromopropyl)indeno[1,2-c]isoquinoline-5,11-dione;ethane
CID 91061389
(2S)-2-amino-N-butyl-5-(diaminomethylideneamino)pentanamide
CID 22801050
2-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)ethyl-methylazanide;vanadium
CID 59799530
acetic acid;2-amino-N-[10-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]decyl]-5-(diaminomethylideneamino)pentanamide
CID 54604077
(2S)-2-amino-4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoic acid
CID 87289489
6-[2-(2-hydroxyethylamino)propyl]indeno[1,2-c]isoquinoline-5,11-dione
CID 67872285
(2S)-2-amino-N-[3-[4-[3-[1-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide
CID 127031559

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)ethyl]pentanamide?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)ethyl]pentanamide (CID 52943138) is (2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)ethyl]pentanamide.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)ethyl]pentanamide?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)ethyl]pentanamide is NC(N)=NCCC[C@H](N)C(=O)NCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)ethyl]pentanamide?
The InChIKey is BVLHDXWAIIFJGE-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26N6O3/c25-18(10-5-11-29-24(26)27)22(32)28-12-13-30-20-15-7-2-3-8-16(15)21(31)19(20)14-6-1-4-9-17(14)23(30)33/h1-4,6-9,18H,5,10-13,25H2,(H,28,32)(H4,26,27,29)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)ethyl]pentanamide?
(2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)ethyl]pentanamide has a molecular weight of 446.51 g/mol, XLogP of 0.71, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)-N-[2-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)ethyl]pentanamide is sourced from PubChem (CID 52943138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).