N-[3-[4-[3-amino-2,2-bis(aminomethyl)propoxy]-3,3-dimethylbutoxy]-3-methylbutyl]-2,3,4,5,6-pentahydroxyhexanamide

C22H48N4O8 — CID 170110685

IUPACN-[3-[4-[3-amino-2,2-bis(aminomethyl)propoxy]-3,3-dimethylbutoxy]-3-methylbutyl]-2,3,4,5,6-pentahydroxyhexanamide
SMILESCC(C)(CCOC(C)(C)CCNC(=O)C(O)C(O)C(O)C(O)CO)COCC(CN)(CN)CN
InChIInChI=1S/C22H48N4O8/c1-20(2,13-33-14-22(10-23,11-24)12-25)6-8-34-21(3,4)5-7-26-19(32)18(31)17(30)16(29)15(28)9-27/h15-18,27-31H,5-14,23-25H2,1-4H3,(H,26,32)
InChIKeyXKBDSNIRFCNQNO-UHFFFAOYSA-N
MW496.65 g/mol
LogP-2.98
Rot. Bonds19

About N-[3-[4-[3-amino-2,2-bis(aminomethyl)propoxy]-3,3-dimethylbutoxy]-3-methylbutyl]-2,3,4,5,6-pentahydroxyhexanamide

N-[3-[4-[3-amino-2,2-bis(aminomethyl)propoxy]-3,3-dimethylbutoxy]-3-methylbutyl]-2,3,4,5,6-pentahydroxyhexanamide (PubChem CID 170110685) has the molecular formula C22H48N4O8 and a molecular weight of 496.65 g/mol. Its IUPAC name is N-[3-[4-[3-amino-2,2-bis(aminomethyl)propoxy]-3,3-dimethylbutoxy]-3-methylbutyl]-2,3,4,5,6-pentahydroxyhexanamide.

Molecular Properties

Compound NameN-[3-[4-[3-amino-2,2-bis(aminomethyl)propoxy]-3,3-dimethylbutoxy]-3-methylbutyl]-2,3,4,5,6-pentahydroxyhexanamide
PubChem CID170110685
Molecular FormulaC22H48N4O8
Molecular Weight496.65 g/mol
Exact Mass496.35
IUPAC NameN-[3-[4-[3-amino-2,2-bis(aminomethyl)propoxy]-3,3-dimethylbutoxy]-3-methylbutyl]-2,3,4,5,6-pentahydroxyhexanamide
SMILESCC(C)(CCOC(C)(C)CCNC(=O)C(O)C(O)C(O)C(O)CO)COCC(CN)(CN)CN
InChIInChI=1S/C22H48N4O8/c1-20(2,13-33-14-22(10-23,11-24)12-25)6-8-34-21(3,4)5-7-26-19(32)18(31)17(30)16(29)15(28)9-27/h15-18,27-31H,5-14,23-25H2,1-4H3,(H,26,32)
InChIKeyXKBDSNIRFCNQNO-UHFFFAOYSA-N
XLogP-2.98
TPSA226.77 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500496.65
LogP ≤ 5-2.98
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,3R,4S,5R,6R)-N-[2-[[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]amino]ethyl]-2,3,4,5,6,7-hexahydroxyheptanamide
CID 102513201
N-(3-aminopropyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 23193776
7-(2,5-dimethylhexan-2-yloxy)-5-methyl-2-(2,3,4,5,6-pentahydroxyhexanoylamino)-4-[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]heptanamide
CID 177057800
(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxy-N-[3-[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]hexanamide
CID 14403953
(2S,4S,5R)-N-(4-aminobutyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 89146863
2,3,4,5,6-pentahydroxy-N-(3-methylbutyl)hexanamide
CID 135157558
(2R,3S,4R,5R)-N-(5-aminopentyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 102510568
N-(4-aminobutyl)-2,3,4,5,6,7,8-heptahydroxyoctanamide
CID 88861881
N-[2-(aminomethyl)-2-[(2,3,4,5,6-pentahydroxyhexanoylamino)methyl]-3-(1,2,3,4,5-pentahydroxypentoxymethylamino)propyl]-2,3,4,5,6-pentahydroxyhexanamide
CID 59005262
N-(2-bromoethyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 117069356
3,4,5,6-tetrahydroxy-1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]hexan-2-one
CID 91614471
(3S,4R)-N-ethyl-2,3,4,5,6-pentahydroxyhexanamide
CID 138650369

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-amino-2,2-bis(aminomethyl)propoxy]-3,3-dimethylbutoxy]-3-methylbutyl]-2,3,4,5,6-pentahydroxyhexanamide?
The IUPAC name of N-[3-[4-[3-amino-2,2-bis(aminomethyl)propoxy]-3,3-dimethylbutoxy]-3-methylbutyl]-2,3,4,5,6-pentahydroxyhexanamide (CID 170110685) is N-[3-[4-[3-amino-2,2-bis(aminomethyl)propoxy]-3,3-dimethylbutoxy]-3-methylbutyl]-2,3,4,5,6-pentahydroxyhexanamide.
What is the SMILES notation for N-[3-[4-[3-amino-2,2-bis(aminomethyl)propoxy]-3,3-dimethylbutoxy]-3-methylbutyl]-2,3,4,5,6-pentahydroxyhexanamide?
The canonical SMILES for N-[3-[4-[3-amino-2,2-bis(aminomethyl)propoxy]-3,3-dimethylbutoxy]-3-methylbutyl]-2,3,4,5,6-pentahydroxyhexanamide is CC(C)(CCOC(C)(C)CCNC(=O)C(O)C(O)C(O)C(O)CO)COCC(CN)(CN)CN.
What is the InChIKey of N-[3-[4-[3-amino-2,2-bis(aminomethyl)propoxy]-3,3-dimethylbutoxy]-3-methylbutyl]-2,3,4,5,6-pentahydroxyhexanamide?
The InChIKey is XKBDSNIRFCNQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N4O8/c1-20(2,13-33-14-22(10-23,11-24)12-25)6-8-34-21(3,4)5-7-26-19(32)18(31)17(30)16(29)15(28)9-27/h15-18,27-31H,5-14,23-25H2,1-4H3,(H,26,32).
What are the key properties of N-[3-[4-[3-amino-2,2-bis(aminomethyl)propoxy]-3,3-dimethylbutoxy]-3-methylbutyl]-2,3,4,5,6-pentahydroxyhexanamide?
N-[3-[4-[3-amino-2,2-bis(aminomethyl)propoxy]-3,3-dimethylbutoxy]-3-methylbutyl]-2,3,4,5,6-pentahydroxyhexanamide has a molecular weight of 496.65 g/mol, XLogP of -2.98, 19 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-amino-2,2-bis(aminomethyl)propoxy]-3,3-dimethylbutoxy]-3-methylbutyl]-2,3,4,5,6-pentahydroxyhexanamide is sourced from PubChem (CID 170110685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).