(2S)-2-amino-5-(diaminomethylideneamino)-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]pentanamide

C25H28N6O3 — CID 52947994

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]pentanamide
SMILESNC(N)=NCCC[C@H](N)C(=O)NCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C25H28N6O3/c26-19(11-5-12-30-25(27)28)23(33)29-13-6-14-31-21-16-8-2-3-9-17(16)22(32)20(21)15-7-1-4-10-18(15)24(31)34/h1-4,7-10,19H,5-6,11-14,26H2,(H,29,33)(H4,27,28,30)/t19-/m0/s1
InChIKeyKIWPDKLARZKBAQ-IBGZPJMESA-N
MW460.54 g/mol
LogP1.10
Rot. Bonds9

About (2S)-2-amino-5-(diaminomethylideneamino)-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]pentanamide

(2S)-2-amino-5-(diaminomethylideneamino)-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]pentanamide (PubChem CID 52947994) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]pentanamide
PubChem CID52947994
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]pentanamide
SMILESNC(N)=NCCC[C@H](N)C(=O)NCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C25H28N6O3/c26-19(11-5-12-30-25(27)28)23(33)29-13-6-14-31-21-16-8-2-3-9-17(16)22(32)20(21)15-7-1-4-10-18(15)24(31)34/h1-4,7-10,19H,5-6,11-14,26H2,(H,29,33)(H4,27,28,30)/t19-/m0/s1
InChIKeyKIWPDKLARZKBAQ-IBGZPJMESA-N
XLogP1.10
TPSA158.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 51.10
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-[2-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)ethyl]pentanamide
CID 52943138
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
2-amino-N-[2-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)ethyl]acetamide
CID 52946484
6-(3-bromopropyl)indeno[1,2-c]isoquinoline-5,11-dione;ethane
CID 91061389
(2S)-2-amino-N-butyl-5-(diaminomethylideneamino)pentanamide
CID 22801050
(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
tert-butyl N-[3-(5,11-dioxoindeno[1,2-c][2,6]naphthyridin-6-yl)propyl]carbamate
CID 155070258
acetic acid;2-amino-N-[10-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]decyl]-5-(diaminomethylideneamino)pentanamide
CID 54604077
2-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)ethyl-methylazanide;vanadium
CID 59799530
(2S)-2-amino-6-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]hexanamide
CID 141439784
(2S)-2-amino-4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoic acid
CID 87289489

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]pentanamide?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]pentanamide (CID 52947994) is (2S)-2-amino-5-(diaminomethylideneamino)-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]pentanamide.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]pentanamide?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]pentanamide is NC(N)=NCCC[C@H](N)C(=O)NCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]pentanamide?
The InChIKey is KIWPDKLARZKBAQ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28N6O3/c26-19(11-5-12-30-25(27)28)23(33)29-13-6-14-31-21-16-8-2-3-9-17(16)22(32)20(21)15-7-1-4-10-18(15)24(31)34/h1-4,7-10,19H,5-6,11-14,26H2,(H,29,33)(H4,27,28,30)/t19-/m0/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]pentanamide?
(2S)-2-amino-5-(diaminomethylideneamino)-N-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]pentanamide has a molecular weight of 460.54 g/mol, XLogP of 1.10, 9 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-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propyl]pentanamide is sourced from PubChem (CID 52947994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).