(4S,7S)-4,7-diamino-1-(diaminomethylamino)-9-methyldecane-5,6-dione

C12H27N5O2 — CID 122418789

IUPAC(4S,7S)-4,7-diamino-1-(diaminomethylamino)-9-methyldecane-5,6-dione
SMILESCC(C)C[C@H](N)C(=O)C(=O)[C@@H](N)CCCNC(N)N
InChIInChI=1S/C12H27N5O2/c1-7(2)6-9(14)11(19)10(18)8(13)4-3-5-17-12(15)16/h7-9,12,17H,3-6,13-16H2,1-2H3/t8-,9-/m0/s1
InChIKeyQFZPPIIXBDXXHU-IUCAKERBSA-N
MW273.38 g/mol
LogP-1.60
Rot. Bonds10

About (4S,7S)-4,7-diamino-1-(diaminomethylamino)-9-methyldecane-5,6-dione

(4S,7S)-4,7-diamino-1-(diaminomethylamino)-9-methyldecane-5,6-dione (PubChem CID 122418789) has the molecular formula C12H27N5O2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (4S,7S)-4,7-diamino-1-(diaminomethylamino)-9-methyldecane-5,6-dione.

Molecular Properties

Compound Name(4S,7S)-4,7-diamino-1-(diaminomethylamino)-9-methyldecane-5,6-dione
PubChem CID122418789
Molecular FormulaC12H27N5O2
Molecular Weight273.38 g/mol
Exact Mass273.22
IUPAC Name(4S,7S)-4,7-diamino-1-(diaminomethylamino)-9-methyldecane-5,6-dione
SMILESCC(C)C[C@H](N)C(=O)C(=O)[C@@H](N)CCCNC(N)N
InChIInChI=1S/C12H27N5O2/c1-7(2)6-9(14)11(19)10(18)8(13)4-3-5-17-12(15)16/h7-9,12,17H,3-6,13-16H2,1-2H3/t8-,9-/m0/s1
InChIKeyQFZPPIIXBDXXHU-IUCAKERBSA-N
XLogP-1.60
TPSA150.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 5-1.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4S,7S)-4,7-diamino-2,9-dimethyldecane-5,6-dione
CID 57076326
4-amino-7-(diaminomethylamino)-2-methylheptan-3-one
CID 148543168
tert-butyl (3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoate
CID 118228805
(5S)-5-amino-8-(diaminomethylamino)octane-2,4-dione
CID 89257101
(2S)-2-amino-4-methyl-N-(4-methylpentyl)pentanamide
CID 61158361
2-amino-5-(1-carboxyethylamino)pentanoic acid
CID 22057595
N"-(4-aminopentyl)methanetriamine
CID 89061726
(2S)-2-amino-N-[(5S,8S)-8-amino-10-methyl-6,7-dioxoundecan-5-yl]-4-methylpentanamide
CID 148549445
5-(diaminomethylamino)-2-(methylamino)pentanoic acid
CID 134576168
(2S)-2-amino-N-[3-[4-[3-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylamino)pentanamide
CID 126654108
(2S)-2-[[(2S)-2-amino-5-(diaminomethylamino)pentanoyl]amino]-N-[4-[[2-[2-(4-hydrazinyl-2,3-dioxobutyl)hydrazinyl]acetyl]amino]-2,3-dioxobutyl]-4-methylpentanamide
CID 118154796
2-(4-aminopentylamino)propanoic acid
CID 142180855

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-4,7-diamino-1-(diaminomethylamino)-9-methyldecane-5,6-dione?
The IUPAC name of (4S,7S)-4,7-diamino-1-(diaminomethylamino)-9-methyldecane-5,6-dione (CID 122418789) is (4S,7S)-4,7-diamino-1-(diaminomethylamino)-9-methyldecane-5,6-dione.
What is the SMILES notation for (4S,7S)-4,7-diamino-1-(diaminomethylamino)-9-methyldecane-5,6-dione?
The canonical SMILES for (4S,7S)-4,7-diamino-1-(diaminomethylamino)-9-methyldecane-5,6-dione is CC(C)C[C@H](N)C(=O)C(=O)[C@@H](N)CCCNC(N)N.
What is the InChIKey of (4S,7S)-4,7-diamino-1-(diaminomethylamino)-9-methyldecane-5,6-dione?
The InChIKey is QFZPPIIXBDXXHU-IUCAKERBSA-N. The full InChI is InChI=1S/C12H27N5O2/c1-7(2)6-9(14)11(19)10(18)8(13)4-3-5-17-12(15)16/h7-9,12,17H,3-6,13-16H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (4S,7S)-4,7-diamino-1-(diaminomethylamino)-9-methyldecane-5,6-dione?
(4S,7S)-4,7-diamino-1-(diaminomethylamino)-9-methyldecane-5,6-dione has a molecular weight of 273.38 g/mol, XLogP of -1.60, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-4,7-diamino-1-(diaminomethylamino)-9-methyldecane-5,6-dione is sourced from PubChem (CID 122418789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).