(2R)-2-amino-N-[5-(methyldisulfanyl)pentyl]-6-(propan-2-ylamino)hexanamide

C15H33N3OS2 — CID 175615257

IUPAC(2R)-2-amino-N-[5-(methyldisulfanyl)pentyl]-6-(propan-2-ylamino)hexanamide
SMILESCSSCCCCCNC(=O)[C@H](N)CCCCNC(C)C
InChIInChI=1S/C15H33N3OS2/c1-13(2)17-10-7-5-9-14(16)15(19)18-11-6-4-8-12-21-20-3/h13-14,17H,4-12,16H2,1-3H3,(H,18,19)/t14-/m1/s1
InChIKeyLJIIULKQYXFGQH-CQSZACIVSA-N
MW335.58 g/mol
LogP2.78
Rot. Bonds14

About (2R)-2-amino-N-[5-(methyldisulfanyl)pentyl]-6-(propan-2-ylamino)hexanamide

(2R)-2-amino-N-[5-(methyldisulfanyl)pentyl]-6-(propan-2-ylamino)hexanamide (PubChem CID 175615257) has the molecular formula C15H33N3OS2 and a molecular weight of 335.58 g/mol. Its IUPAC name is (2R)-2-amino-N-[5-(methyldisulfanyl)pentyl]-6-(propan-2-ylamino)hexanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[5-(methyldisulfanyl)pentyl]-6-(propan-2-ylamino)hexanamide
PubChem CID175615257
Molecular FormulaC15H33N3OS2
Molecular Weight335.58 g/mol
Exact Mass335.21
IUPAC Name(2R)-2-amino-N-[5-(methyldisulfanyl)pentyl]-6-(propan-2-ylamino)hexanamide
SMILESCSSCCCCCNC(=O)[C@H](N)CCCCNC(C)C
InChIInChI=1S/C15H33N3OS2/c1-13(2)17-10-7-5-9-14(16)15(19)18-11-6-4-8-12-21-20-3/h13-14,17H,4-12,16H2,1-3H3,(H,18,19)/t14-/m1/s1
InChIKeyLJIIULKQYXFGQH-CQSZACIVSA-N
XLogP2.78
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.58
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[4-(propan-2-ylamino)butyl]hexanamide
CID 167615708
(2S)-2-amino-N-propan-2-yl-6-(propan-2-ylamino)hexanamide
CID 147186215
(2S)-2-amino-4-methylsulfanyl-N-(6-methylsulfanylhexyl)butanamide
CID 114125345
(2R)-2-amino-N-(7-methyloctyl)-4-methylsulfanylbutanamide
CID 104908132
2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235
(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
CID 100984594
2-amino-5-methoxy-N-(6-methylsulfanylhexyl)pentanamide
CID 114125405
2-amino-3-[[2-amino-3-(15-methylhexadecylamino)-3-oxopropyl]disulfanyl]propanamide
CID 123584235
(2R)-2-amino-6-(methylamino)-N-(5-methylhexyl)hexanamide
CID 175614226
2-amino-N-hexylhexanamide
CID 60852762
(2S)-2-amino-N-dodecylhexanamide;hydrochloride
CID 135364190
(2S)-2,6-diamino-N-hexadecylhexanamide
CID 10595298

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[5-(methyldisulfanyl)pentyl]-6-(propan-2-ylamino)hexanamide?
The IUPAC name of (2R)-2-amino-N-[5-(methyldisulfanyl)pentyl]-6-(propan-2-ylamino)hexanamide (CID 175615257) is (2R)-2-amino-N-[5-(methyldisulfanyl)pentyl]-6-(propan-2-ylamino)hexanamide.
What is the SMILES notation for (2R)-2-amino-N-[5-(methyldisulfanyl)pentyl]-6-(propan-2-ylamino)hexanamide?
The canonical SMILES for (2R)-2-amino-N-[5-(methyldisulfanyl)pentyl]-6-(propan-2-ylamino)hexanamide is CSSCCCCCNC(=O)[C@H](N)CCCCNC(C)C.
What is the InChIKey of (2R)-2-amino-N-[5-(methyldisulfanyl)pentyl]-6-(propan-2-ylamino)hexanamide?
The InChIKey is LJIIULKQYXFGQH-CQSZACIVSA-N. The full InChI is InChI=1S/C15H33N3OS2/c1-13(2)17-10-7-5-9-14(16)15(19)18-11-6-4-8-12-21-20-3/h13-14,17H,4-12,16H2,1-3H3,(H,18,19)/t14-/m1/s1.
What are the key properties of (2R)-2-amino-N-[5-(methyldisulfanyl)pentyl]-6-(propan-2-ylamino)hexanamide?
(2R)-2-amino-N-[5-(methyldisulfanyl)pentyl]-6-(propan-2-ylamino)hexanamide has a molecular weight of 335.58 g/mol, XLogP of 2.78, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[5-(methyldisulfanyl)pentyl]-6-(propan-2-ylamino)hexanamide is sourced from PubChem (CID 175615257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).