N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dithiolane-4-carboxamide

C10H19N5O2S2 — CID 102104536

IUPACN-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dithiolane-4-carboxamide
SMILESNC(=O)[C@H](CCCN=C(N)N)NC(=O)C1CSSC1
InChIInChI=1S/C10H19N5O2S2/c11-8(16)7(2-1-3-14-10(12)13)15-9(17)6-4-18-19-5-6/h6-7H,1-5H2,(H2,11,16)(H,15,17)(H4,12,13,14)/t7-/m0/s1
InChIKeyCVUICXCQTOEMCL-ZETCQYMHSA-N
MW305.43 g/mol
LogP-0.98
Rot. Bonds7

About N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dithiolane-4-carboxamide

N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dithiolane-4-carboxamide (PubChem CID 102104536) has the molecular formula C10H19N5O2S2 and a molecular weight of 305.43 g/mol. Its IUPAC name is N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dithiolane-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dithiolane-4-carboxamide
PubChem CID102104536
Molecular FormulaC10H19N5O2S2
Molecular Weight305.43 g/mol
Exact Mass305.10
IUPAC NameN-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dithiolane-4-carboxamide
SMILESNC(=O)[C@H](CCCN=C(N)N)NC(=O)C1CSSC1
InChIInChI=1S/C10H19N5O2S2/c11-8(16)7(2-1-3-14-10(12)13)15-9(17)6-4-18-19-5-6/h6-7H,1-5H2,(H2,11,16)(H,15,17)(H4,12,13,14)/t7-/m0/s1
InChIKeyCVUICXCQTOEMCL-ZETCQYMHSA-N
XLogP-0.98
TPSA136.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-(diaminomethylideneamino)-2-(methylamino)pentanamide
CID 58899050
(2S)-5-(diaminomethylideneamino)-2-[5-(diaminomethylideneamino)pentanoylamino]pentanamide
CID 58616882
(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
(4S)-4-(2-acetamidobutanoylamino)-N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 67600485
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 118900899
(2R)-5-(diaminomethylideneamino)-2-[(2,2-dimethyl-3-oxopropanoyl)amino]pentanamide
CID 167003457
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide;hydrate;hydrochloride
CID 2724353
2-[(4R)-4-(methylamino)-5-oxohexyl]guanidine
CID 59966003
methyl 4-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoate
CID 19347851
N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]undecanamide
CID 155426715
5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid;hydrochloride
CID 23193375

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dithiolane-4-carboxamide?
The IUPAC name of N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dithiolane-4-carboxamide (CID 102104536) is N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dithiolane-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dithiolane-4-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dithiolane-4-carboxamide is NC(=O)[C@H](CCCN=C(N)N)NC(=O)C1CSSC1.
What is the InChIKey of N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dithiolane-4-carboxamide?
The InChIKey is CVUICXCQTOEMCL-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H19N5O2S2/c11-8(16)7(2-1-3-14-10(12)13)15-9(17)6-4-18-19-5-6/h6-7H,1-5H2,(H2,11,16)(H,15,17)(H4,12,13,14)/t7-/m0/s1.
What are the key properties of N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dithiolane-4-carboxamide?
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dithiolane-4-carboxamide has a molecular weight of 305.43 g/mol, XLogP of -0.98, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]dithiolane-4-carboxamide is sourced from PubChem (CID 102104536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).