(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(3-methylhexan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-(3-methylhexan-3-yl)hexanediamide

C32H65N7O6 — CID 147447043

IUPAC(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(3-methylhexan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-(3-methylhexan-3-yl)hexanediamide
SMILESCCCC(C)(CC)NCC/N=C(\N)CCCCCC/C(N)=N\CCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NC(C)(CC)CCC
InChIInChI=1S/C32H65N7O6/c1-7-17-31(5,9-3)38-22-21-36-24(34)16-14-12-11-13-15-23(33)35-19-20-37-29(44)27(42)25(40)26(41)28(43)30(45)39-32(6,10-4)18-8-2/h25-28,38,40-43H,7-22H2,1-6H3,(H2,33,35)(H2,34,36)(H,37,44)(H,39,45)/t25-,26+,27+,28-,31?,32?/m0/s1
InChIKeyDXHZAZWSCPRSQU-RFHCQSOJSA-N
MW643.91 g/mol
LogP1.24
Rot. Bonds26

About (2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(3-methylhexan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-(3-methylhexan-3-yl)hexanediamide

(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(3-methylhexan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-(3-methylhexan-3-yl)hexanediamide (PubChem CID 147447043) has the molecular formula C32H65N7O6 and a molecular weight of 643.91 g/mol. Its IUPAC name is (2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(3-methylhexan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-(3-methylhexan-3-yl)hexanediamide.

Molecular Properties

Compound Name(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(3-methylhexan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-(3-methylhexan-3-yl)hexanediamide
PubChem CID147447043
Molecular FormulaC32H65N7O6
Molecular Weight643.91 g/mol
Exact Mass643.50
IUPAC Name(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(3-methylhexan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-(3-methylhexan-3-yl)hexanediamide
SMILESCCCC(C)(CC)NCC/N=C(\N)CCCCCC/C(N)=N\CCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NC(C)(CC)CCC
InChIInChI=1S/C32H65N7O6/c1-7-17-31(5,9-3)38-22-21-36-24(34)16-14-12-11-13-15-23(33)35-19-20-37-29(44)27(42)25(40)26(41)28(43)30(45)39-32(6,10-4)18-8-2/h25-28,38,40-43H,7-22H2,1-6H3,(H2,33,35)(H2,34,36)(H,37,44)(H,39,45)/t25-,26+,27+,28-,31?,32?/m0/s1
InChIKeyDXHZAZWSCPRSQU-RFHCQSOJSA-N
XLogP1.24
TPSA227.91 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.91
LogP ≤ 51.24
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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'}

Analyze (2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(3-methylhexan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-(3-methylhexan-3-yl)hexanediamide with MolForge

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Related Compounds

(2S,3R,4S,5R)-N-tert-butyl-N'-[2-[[1,8-diamino-8-[2-(3-methylpentan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxyhexanediamide
CID 90382243
(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(tert-butylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide
CID 90382683
(2R,3S,4R,5S)-N-[2-[(1,8-diamino-8-propyliminooctylidene)amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide
CID 164711241
N-[2-[[1,8-diamino-8-(3,3-dimethylbutylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide
CID 154986376
N-[2-[[1,8-diamino-8-(3,3-dimethylpentylimino)octylidene]amino]ethyl]-2,3-dihydroxy-N'-(2-methylbutan-2-yl)hexanediamide
CID 154986347
(2S,3R,4S,5R)-N,N'-bis(2-aminoethyl)-2,3,4,5-tetrahydroxyhexanediamide;(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(methylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-methylhexanediamide;dimethyl octanediimidate;dihydrochloride
CID 159321706
2,2-dimethyl-N-[3-(3-methylhexan-3-ylamino)propyl]propanamide
CID 144530466
N-[(3R)-3-methylhexan-3-yl]dodecan-1-amine
CID 163587964
N'-hydroxy-4-(3-methylpentan-3-ylamino)butanimidamide
CID 106329372
(2S,3R,4S,5R)-N-(11-aminoundecyl)-2,3,4,5-tetrahydroxy-N'-pentylhexanediamide
CID 157386575
N-[2-(diaminomethylideneamino)ethyl]tetradecanamide;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 87948331
(2R,3R)-2,3-dihydroxy-N,N'-bis[2-(octanoylamino)ethyl]butanediamide
CID 139749513

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(3-methylhexan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-(3-methylhexan-3-yl)hexanediamide?
The IUPAC name of (2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(3-methylhexan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-(3-methylhexan-3-yl)hexanediamide (CID 147447043) is (2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(3-methylhexan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-(3-methylhexan-3-yl)hexanediamide.
What is the SMILES notation for (2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(3-methylhexan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-(3-methylhexan-3-yl)hexanediamide?
The canonical SMILES for (2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(3-methylhexan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-(3-methylhexan-3-yl)hexanediamide is CCCC(C)(CC)NCC/N=C(\N)CCCCCC/C(N)=N\CCNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)NC(C)(CC)CCC.
What is the InChIKey of (2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(3-methylhexan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-(3-methylhexan-3-yl)hexanediamide?
The InChIKey is DXHZAZWSCPRSQU-RFHCQSOJSA-N. The full InChI is InChI=1S/C32H65N7O6/c1-7-17-31(5,9-3)38-22-21-36-24(34)16-14-12-11-13-15-23(33)35-19-20-37-29(44)27(42)25(40)26(41)28(43)30(45)39-32(6,10-4)18-8-2/h25-28,38,40-43H,7-22H2,1-6H3,(H2,33,35)(H2,34,36)(H,37,44)(H,39,45)/t25-,26+,27+,28-,31?,32?/m0/s1.
What are the key properties of (2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(3-methylhexan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-(3-methylhexan-3-yl)hexanediamide?
(2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(3-methylhexan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-(3-methylhexan-3-yl)hexanediamide has a molecular weight of 643.91 g/mol, XLogP of 1.24, 26 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-N-[2-[[1,8-diamino-8-[2-(3-methylhexan-3-ylamino)ethylimino]octylidene]amino]ethyl]-2,3,4,5-tetrahydroxy-N'-(3-methylhexan-3-yl)hexanediamide is sourced from PubChem (CID 147447043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).