(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide

C18H40N6O2 — CID 100984594

IUPAC(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
SMILESNCCCC[C@H](N)C(=O)NCCCCCCNC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C18H40N6O2/c19-11-5-3-9-15(21)17(25)23-13-7-1-2-8-14-24-18(26)16(22)10-4-6-12-20/h15-16H,1-14,19-22H2,(H,23,25)(H,24,26)/t15-,16-/m0/s1
InChIKeyXIJSVSFVLISWIS-HOTGVXAUSA-N
MW372.56 g/mol
LogP-0.31
Rot. Bonds17

About (2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide

(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide (PubChem CID 100984594) has the molecular formula C18H40N6O2 and a molecular weight of 372.56 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
PubChem CID100984594
Molecular FormulaC18H40N6O2
Molecular Weight372.56 g/mol
Exact Mass372.32
IUPAC Name(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
SMILESNCCCC[C@H](N)C(=O)NCCCCCCNC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C18H40N6O2/c19-11-5-3-9-15(21)17(25)23-13-7-1-2-8-14-24-18(26)16(22)10-4-6-12-20/h15-16H,1-14,19-22H2,(H,23,25)(H,24,26)/t15-,16-/m0/s1
InChIKeyXIJSVSFVLISWIS-HOTGVXAUSA-N
XLogP-0.31
TPSA162.28 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.56
LogP ≤ 5-0.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235
(2R)-2,6-diamino-N-dodecylhexanamide
CID 10663029
(2S)-2,6-diamino-N-hexadecylhexanamide
CID 10595298
(2S)-2,6-diamino-N-[4-(4-aminobutylamino)butyl]hexanamide
CID 11022527
(2S)-2,6-diamino-N-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]hexanamide
CID 57079658
(2S)-2,6-diamino-N-[(5S)-5-amino-6-oxoheptyl]hexanamide
CID 89285466
2,6-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide
CID 23400695
(2S)-2,6-diamino-N-[(5S)-6-[[(5S)-6-[[(5S)-6-[5-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentylamino]-5-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-6-(2,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide
CID 88869320
(2S)-2-amino-6-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]hexanoic acid
CID 58195957
(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(octadecylamino)hexanamide
CID 11621214
2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide
CID 58984407
2,5-diamino-N-[(5S)-5-amino-6-oxohexyl]pentanamide
CID 143981855

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide (CID 100984594) is (2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide is NCCCC[C@H](N)C(=O)NCCCCCCNC(=O)[C@@H](N)CCCCN.
What is the InChIKey of (2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide?
The InChIKey is XIJSVSFVLISWIS-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H40N6O2/c19-11-5-3-9-15(21)17(25)23-13-7-1-2-8-14-24-18(26)16(22)10-4-6-12-20/h15-16H,1-14,19-22H2,(H,23,25)(H,24,26)/t15-,16-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide?
(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide has a molecular weight of 372.56 g/mol, XLogP of -0.31, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide is sourced from PubChem (CID 100984594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).