(2R,3R)-2-amino-3-methylpentanal;2-[(4R)-4-amino-5-oxopentyl]guanidine;(2R)-2,6-diaminohexanal;2-(methylamino)-3-[methyl-[2-(methylamino)ethyl]amino]propan-1-ol

C26H62N10O4 — CID 90887123

IUPAC(2R,3R)-2-amino-3-methylpentanal;2-[(4R)-4-amino-5-oxopentyl]guanidine;(2R)-2,6-diaminohexanal;2-(methylamino)-3-[methyl-[2-(methylamino)ethyl]amino]propan-1-ol
SMILESCC[C@@H](C)[C@@H](N)C=O.CNCCN(C)CC(CO)NC.NC(N)=NCCC[C@@H](N)C=O.NCCCC[C@@H](N)C=O
InChIInChI=1S/C8H21N3O.C6H14N4O.C6H14N2O.C6H13NO/c1-9-4-5-11(3)6-8(7-12)10-2;7-5(4-11)2-1-3-10-6(8)9;7-4-2-1-3-6(8)5-9;1-3-5(2)6(7)4-8/h8-10,12H,4-7H2,1-3H3;4-5H,1-3,7H2,(H4,8,9,10);5-6H,1-4,7-8H2;4-6H,3,7H2,1-2H3/t;5-;6-;5-,6+/m.111/s1
InChIKeyBVOGYBMNECGMEO-WMFQXJMKSA-N
MW578.85 g/mol
LogP-2.52
Rot. Bonds20

About (2R,3R)-2-amino-3-methylpentanal;2-[(4R)-4-amino-5-oxopentyl]guanidine;(2R)-2,6-diaminohexanal;2-(methylamino)-3-[methyl-[2-(methylamino)ethyl]amino]propan-1-ol

(2R,3R)-2-amino-3-methylpentanal;2-[(4R)-4-amino-5-oxopentyl]guanidine;(2R)-2,6-diaminohexanal;2-(methylamino)-3-[methyl-[2-(methylamino)ethyl]amino]propan-1-ol (PubChem CID 90887123) has the molecular formula C26H62N10O4 and a molecular weight of 578.85 g/mol. Its IUPAC name is (2R,3R)-2-amino-3-methylpentanal;2-[(4R)-4-amino-5-oxopentyl]guanidine;(2R)-2,6-diaminohexanal;2-(methylamino)-3-[methyl-[2-(methylamino)ethyl]amino]propan-1-ol.

Molecular Properties

Compound Name(2R,3R)-2-amino-3-methylpentanal;2-[(4R)-4-amino-5-oxopentyl]guanidine;(2R)-2,6-diaminohexanal;2-(methylamino)-3-[methyl-[2-(methylamino)ethyl]amino]propan-1-ol
PubChem CID90887123
Molecular FormulaC26H62N10O4
Molecular Weight578.85 g/mol
Exact Mass578.50
IUPAC Name(2R,3R)-2-amino-3-methylpentanal;2-[(4R)-4-amino-5-oxopentyl]guanidine;(2R)-2,6-diaminohexanal;2-(methylamino)-3-[methyl-[2-(methylamino)ethyl]amino]propan-1-ol
SMILESCC[C@@H](C)[C@@H](N)C=O.CNCCN(C)CC(CO)NC.NC(N)=NCCC[C@@H](N)C=O.NCCCC[C@@H](N)C=O
InChIInChI=1S/C8H21N3O.C6H14N4O.C6H14N2O.C6H13NO/c1-9-4-5-11(3)6-8(7-12)10-2;7-5(4-11)2-1-3-10-6(8)9;7-4-2-1-3-6(8)5-9;1-3-5(2)6(7)4-8/h8-10,12H,4-7H2,1-3H3;4-5H,1-3,7H2,(H4,8,9,10);5-6H,1-4,7-8H2;4-6H,3,7H2,1-2H3/t;5-;6-;5-,6+/m.111/s1
InChIKeyBVOGYBMNECGMEO-WMFQXJMKSA-N
XLogP-2.52
TPSA267.22 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.85
LogP ≤ 5-2.52
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}

Analyze (2R,3R)-2-amino-3-methylpentanal;2-[(4R)-4-amino-5-oxopentyl]guanidine;(2R)-2,6-diaminohexanal;2-(methylamino)-3-[methyl-[2-(methylamino)ethyl]amino]propan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-amino-3-methylbutanal;2-[(4R)-4-amino-5-oxopentyl]guanidine;methane
CID 159342046
2-[(5S)-5-amino-6-oxohexyl]guanidine
CID 22853450
2-[(4R)-4-(methylamino)hexyl]guanidine
CID 134462565
sodium;2-[(4S)-4-amino-5-oxopentyl]guanidine;hydride
CID 175474256
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid
CID 21299844
2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18218811
2-[[2-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
CID 18244920
(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 145453855
(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 145456682
2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18241144
2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18501231
6-amino-2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]hexanoic acid
CID 18240711

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-amino-3-methylpentanal;2-[(4R)-4-amino-5-oxopentyl]guanidine;(2R)-2,6-diaminohexanal;2-(methylamino)-3-[methyl-[2-(methylamino)ethyl]amino]propan-1-ol?
The IUPAC name of (2R,3R)-2-amino-3-methylpentanal;2-[(4R)-4-amino-5-oxopentyl]guanidine;(2R)-2,6-diaminohexanal;2-(methylamino)-3-[methyl-[2-(methylamino)ethyl]amino]propan-1-ol (CID 90887123) is (2R,3R)-2-amino-3-methylpentanal;2-[(4R)-4-amino-5-oxopentyl]guanidine;(2R)-2,6-diaminohexanal;2-(methylamino)-3-[methyl-[2-(methylamino)ethyl]amino]propan-1-ol.
What is the SMILES notation for (2R,3R)-2-amino-3-methylpentanal;2-[(4R)-4-amino-5-oxopentyl]guanidine;(2R)-2,6-diaminohexanal;2-(methylamino)-3-[methyl-[2-(methylamino)ethyl]amino]propan-1-ol?
The canonical SMILES for (2R,3R)-2-amino-3-methylpentanal;2-[(4R)-4-amino-5-oxopentyl]guanidine;(2R)-2,6-diaminohexanal;2-(methylamino)-3-[methyl-[2-(methylamino)ethyl]amino]propan-1-ol is CC[C@@H](C)[C@@H](N)C=O.CNCCN(C)CC(CO)NC.NC(N)=NCCC[C@@H](N)C=O.NCCCC[C@@H](N)C=O.
What is the InChIKey of (2R,3R)-2-amino-3-methylpentanal;2-[(4R)-4-amino-5-oxopentyl]guanidine;(2R)-2,6-diaminohexanal;2-(methylamino)-3-[methyl-[2-(methylamino)ethyl]amino]propan-1-ol?
The InChIKey is BVOGYBMNECGMEO-WMFQXJMKSA-N. The full InChI is InChI=1S/C8H21N3O.C6H14N4O.C6H14N2O.C6H13NO/c1-9-4-5-11(3)6-8(7-12)10-2;7-5(4-11)2-1-3-10-6(8)9;7-4-2-1-3-6(8)5-9;1-3-5(2)6(7)4-8/h8-10,12H,4-7H2,1-3H3;4-5H,1-3,7H2,(H4,8,9,10);5-6H,1-4,7-8H2;4-6H,3,7H2,1-2H3/t;5-;6-;5-,6+/m.111/s1.
What are the key properties of (2R,3R)-2-amino-3-methylpentanal;2-[(4R)-4-amino-5-oxopentyl]guanidine;(2R)-2,6-diaminohexanal;2-(methylamino)-3-[methyl-[2-(methylamino)ethyl]amino]propan-1-ol?
(2R,3R)-2-amino-3-methylpentanal;2-[(4R)-4-amino-5-oxopentyl]guanidine;(2R)-2,6-diaminohexanal;2-(methylamino)-3-[methyl-[2-(methylamino)ethyl]amino]propan-1-ol has a molecular weight of 578.85 g/mol, XLogP of -2.52, 20 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-amino-3-methylpentanal;2-[(4R)-4-amino-5-oxopentyl]guanidine;(2R)-2,6-diaminohexanal;2-(methylamino)-3-[methyl-[2-(methylamino)ethyl]amino]propan-1-ol is sourced from PubChem (CID 90887123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).