[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]urea

C7H17N7O2 — CID 54323460

IUPAC[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]urea
SMILESNC(=O)NNC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C7H17N7O2/c8-4(2-1-3-12-6(9)10)5(15)13-14-7(11)16/h4H,1-3,8H2,(H,13,15)(H4,9,10,12)(H3,11,14,16)/t4-/m0/s1
InChIKeySTGMYIULJGRITP-BYPYZUCNSA-N
MW231.26 g/mol
LogP-2.93
Rot. Bonds5

About [[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]urea

[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]urea (PubChem CID 54323460) has the molecular formula C7H17N7O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is [[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]urea.

Molecular Properties

Compound Name[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]urea
PubChem CID54323460
Molecular FormulaC7H17N7O2
Molecular Weight231.26 g/mol
Exact Mass231.14
IUPAC Name[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]urea
SMILESNC(=O)NNC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C7H17N7O2/c8-4(2-1-3-12-6(9)10)5(15)13-14-7(11)16/h4H,1-3,8H2,(H,13,15)(H4,9,10,12)(H3,11,14,16)/t4-/m0/s1
InChIKeySTGMYIULJGRITP-BYPYZUCNSA-N
XLogP-2.93
TPSA174.64 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500231.26
LogP ≤ 5-2.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid;hydrochloride
CID 133113849
(2S)-2-amino-N-butyl-5-(diaminomethylideneamino)pentanamide
CID 22801050
acetic acid;2-amino-N-[10-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]decyl]-5-(diaminomethylideneamino)pentanamide
CID 54604077
(2R)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanamide
CID 20610969
(2S)-2-amino-4-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoic acid
CID 87289489
2-amino-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanamide
CID 18755169
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 25089994
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 10290641
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591

Frequently Asked Questions

What is the IUPAC name of [[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]urea?
The IUPAC name of [[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]urea (CID 54323460) is [[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]urea.
What is the SMILES notation for [[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]urea?
The canonical SMILES for [[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]urea is NC(=O)NNC(=O)[C@@H](N)CCCN=C(N)N.
What is the InChIKey of [[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]urea?
The InChIKey is STGMYIULJGRITP-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H17N7O2/c8-4(2-1-3-12-6(9)10)5(15)13-14-7(11)16/h4H,1-3,8H2,(H,13,15)(H4,9,10,12)(H3,11,14,16)/t4-/m0/s1.
What are the key properties of [[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]urea?
[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]urea has a molecular weight of 231.26 g/mol, XLogP of -2.93, 5 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]urea is sourced from PubChem (CID 54323460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).