(2S)-2-[amino(pentyl)amino]-5-(diaminomethylideneamino)pentanoic acid;2-chloroacetaldehyde

C13H28ClN5O3 — CID 175320092

IUPAC(2S)-2-[amino(pentyl)amino]-5-(diaminomethylideneamino)pentanoic acid;2-chloroacetaldehyde
SMILESCCCCCN(N)[C@@H](CCCN=C(N)N)C(=O)O.O=CCCl
InChIInChI=1S/C11H25N5O2.C2H3ClO/c1-2-3-4-8-16(14)9(10(17)18)6-5-7-15-11(12)13;3-1-2-4/h9H,2-8,14H2,1H3,(H,17,18)(H4,12,13,15);2H,1H2/t9-;/m0./s1
InChIKeyQCDDYEBDHGHTBT-FVGYRXGTSA-N
MW337.85 g/mol
LogP0.28
Rot. Bonds11

About (2S)-2-[amino(pentyl)amino]-5-(diaminomethylideneamino)pentanoic acid;2-chloroacetaldehyde

(2S)-2-[amino(pentyl)amino]-5-(diaminomethylideneamino)pentanoic acid;2-chloroacetaldehyde (PubChem CID 175320092) has the molecular formula C13H28ClN5O3 and a molecular weight of 337.85 g/mol. Its IUPAC name is (2S)-2-[amino(pentyl)amino]-5-(diaminomethylideneamino)pentanoic acid;2-chloroacetaldehyde.

Molecular Properties

Compound Name(2S)-2-[amino(pentyl)amino]-5-(diaminomethylideneamino)pentanoic acid;2-chloroacetaldehyde
PubChem CID175320092
Molecular FormulaC13H28ClN5O3
Molecular Weight337.85 g/mol
Exact Mass337.19
IUPAC Name(2S)-2-[amino(pentyl)amino]-5-(diaminomethylideneamino)pentanoic acid;2-chloroacetaldehyde
SMILESCCCCCN(N)[C@@H](CCCN=C(N)N)C(=O)O.O=CCCl
InChIInChI=1S/C11H25N5O2.C2H3ClO/c1-2-3-4-8-16(14)9(10(17)18)6-5-7-15-11(12)13;3-1-2-4/h9H,2-8,14H2,1H3,(H,17,18)(H4,12,13,15);2H,1H2/t9-;/m0./s1
InChIKeyQCDDYEBDHGHTBT-FVGYRXGTSA-N
XLogP0.28
TPSA148.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(diaminomethylideneamino)-2-(didecylamino)pentanoic acid
CID 177260030
5-amino-2-[amino(pentyl)amino]pentanoic acid
CID 88759033
2-[carboxy(ethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 87725299
(2R)-5-(diaminomethylideneamino)-2-[hydroxy(methyl)amino]pentanoic acid
CID 57242518
2-[bromo(chloro)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 44815136
2-[(2-aminoacetyl)-pentylamino]-5-(diaminomethylideneamino)pentanoic acid;2,4-diamino-4-oxobutanoic acid
CID 174654385
ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate
CID 174685650
(2S)-2-[bis(2-hydroxyethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 87394286
(2R)-6-(diaminomethylideneamino)-2-(diethylamino)hexanoic acid
CID 18391752
(2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-aminohexanoic acid
CID 160879747
(2S)-2-[bis[3-(2-hydroxyoctadecan-3-yloxy)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 57172483
(2S)-2-[carbamoyl(octadecyl)amino]-5-(diaminomethylideneamino)-N-dodecylpentanamide;hydrochloride
CID 135364251

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[amino(pentyl)amino]-5-(diaminomethylideneamino)pentanoic acid;2-chloroacetaldehyde?
The IUPAC name of (2S)-2-[amino(pentyl)amino]-5-(diaminomethylideneamino)pentanoic acid;2-chloroacetaldehyde (CID 175320092) is (2S)-2-[amino(pentyl)amino]-5-(diaminomethylideneamino)pentanoic acid;2-chloroacetaldehyde.
What is the SMILES notation for (2S)-2-[amino(pentyl)amino]-5-(diaminomethylideneamino)pentanoic acid;2-chloroacetaldehyde?
The canonical SMILES for (2S)-2-[amino(pentyl)amino]-5-(diaminomethylideneamino)pentanoic acid;2-chloroacetaldehyde is CCCCCN(N)[C@@H](CCCN=C(N)N)C(=O)O.O=CCCl.
What is the InChIKey of (2S)-2-[amino(pentyl)amino]-5-(diaminomethylideneamino)pentanoic acid;2-chloroacetaldehyde?
The InChIKey is QCDDYEBDHGHTBT-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H25N5O2.C2H3ClO/c1-2-3-4-8-16(14)9(10(17)18)6-5-7-15-11(12)13;3-1-2-4/h9H,2-8,14H2,1H3,(H,17,18)(H4,12,13,15);2H,1H2/t9-;/m0./s1.
What are the key properties of (2S)-2-[amino(pentyl)amino]-5-(diaminomethylideneamino)pentanoic acid;2-chloroacetaldehyde?
(2S)-2-[amino(pentyl)amino]-5-(diaminomethylideneamino)pentanoic acid;2-chloroacetaldehyde has a molecular weight of 337.85 g/mol, XLogP of 0.28, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[amino(pentyl)amino]-5-(diaminomethylideneamino)pentanoic acid;2-chloroacetaldehyde is sourced from PubChem (CID 175320092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).