(2R)-6-[bis[(2R)-2-hydroxypropyl]amino]-N-[(3S)-7-[bis[(2R)-2-hydroxypropyl]amino]-2-oxoheptan-3-yl]-2-methylhexanamide

C26H53N3O6 — CID 118606214

IUPAC(2R)-6-[bis[(2R)-2-hydroxypropyl]amino]-N-[(3S)-7-[bis[(2R)-2-hydroxypropyl]amino]-2-oxoheptan-3-yl]-2-methylhexanamide
SMILESCC(=O)[C@H](CCCCN(C[C@@H](C)O)C[C@@H](C)O)NC(=O)[C@H](C)CCCCN(C[C@@H](C)O)C[C@@H](C)O
InChIInChI=1S/C26H53N3O6/c1-19(11-7-9-13-28(15-20(2)30)16-21(3)31)26(35)27-25(24(6)34)12-8-10-14-29(17-22(4)32)18-23(5)33/h19-23,25,30-33H,7-18H2,1-6H3,(H,27,35)/t19-,20-,21-,22-,23-,25+/m1/s1
InChIKeyALCSRXTVVOUPOU-MNSHYSIASA-N
MW503.73 g/mol
LogP1.16
Rot. Bonds21

About (2R)-6-[bis[(2R)-2-hydroxypropyl]amino]-N-[(3S)-7-[bis[(2R)-2-hydroxypropyl]amino]-2-oxoheptan-3-yl]-2-methylhexanamide

(2R)-6-[bis[(2R)-2-hydroxypropyl]amino]-N-[(3S)-7-[bis[(2R)-2-hydroxypropyl]amino]-2-oxoheptan-3-yl]-2-methylhexanamide (PubChem CID 118606214) has the molecular formula C26H53N3O6 and a molecular weight of 503.73 g/mol. Its IUPAC name is (2R)-6-[bis[(2R)-2-hydroxypropyl]amino]-N-[(3S)-7-[bis[(2R)-2-hydroxypropyl]amino]-2-oxoheptan-3-yl]-2-methylhexanamide.

Molecular Properties

Compound Name(2R)-6-[bis[(2R)-2-hydroxypropyl]amino]-N-[(3S)-7-[bis[(2R)-2-hydroxypropyl]amino]-2-oxoheptan-3-yl]-2-methylhexanamide
PubChem CID118606214
Molecular FormulaC26H53N3O6
Molecular Weight503.73 g/mol
Exact Mass503.39
IUPAC Name(2R)-6-[bis[(2R)-2-hydroxypropyl]amino]-N-[(3S)-7-[bis[(2R)-2-hydroxypropyl]amino]-2-oxoheptan-3-yl]-2-methylhexanamide
SMILESCC(=O)[C@H](CCCCN(C[C@@H](C)O)C[C@@H](C)O)NC(=O)[C@H](C)CCCCN(C[C@@H](C)O)C[C@@H](C)O
InChIInChI=1S/C26H53N3O6/c1-19(11-7-9-13-28(15-20(2)30)16-21(3)31)26(35)27-25(24(6)34)12-8-10-14-29(17-22(4)32)18-23(5)33/h19-23,25,30-33H,7-18H2,1-6H3,(H,27,35)/t19-,20-,21-,22-,23-,25+/m1/s1
InChIKeyALCSRXTVVOUPOU-MNSHYSIASA-N
XLogP1.16
TPSA133.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.73
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-6-[bis[(2R)-2-hydroxypropyl]amino]-N-[(3S)-7-[bis[(2R)-2-hydroxypropyl]amino]-2-oxoheptan-3-yl]-2-methylhexanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-6-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 118606197
4-[bis(2-hydroxypropyl)amino]butyl acetate
CID 172710153
3-[2-hydroxypropyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82330163
(3S)-7-(diethylamino)-3-(methylamino)heptan-2-one
CID 170287078
(3S,6R)-3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-ethyl-10-[2-hydroxydodecyl(2-hydroxypropyl)amino]decane-2,5-dione
CID 159592556
2-hydroxy-3-(2-methylpentanoylamino)-N-(2-oxohexan-3-yl)octanamide
CID 23393718
ethyl 2-amino-6-[bis(2-hydroxypropyl)amino]hexanoate
CID 173097881
S-[3-[5-[bis(2-hydroxypropyl)amino]pentanoylsulfanyl]butan-2-yl] 5-[bis(2-hydroxypropyl)amino]pentanethioate
CID 170393017
6-amino-N-[6-amino-1-(methylamino)-1-oxohexan-2-yl]-2-methylhexanamide
CID 178053261
1-[3-[bis(2-methylpropyl)amino]propyl-(2-hydroxypropyl)amino]propan-2-ol
CID 19889997
1-[3-(dimethylamino)propyl-[(2R)-2-hydroxypropyl]amino]propan-2-ol
CID 87581413
1-[2-hydroxypropyl(octadecyl)amino]propan-2-ol;hydrochloride
CID 175112776

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[bis[(2R)-2-hydroxypropyl]amino]-N-[(3S)-7-[bis[(2R)-2-hydroxypropyl]amino]-2-oxoheptan-3-yl]-2-methylhexanamide?
The IUPAC name of (2R)-6-[bis[(2R)-2-hydroxypropyl]amino]-N-[(3S)-7-[bis[(2R)-2-hydroxypropyl]amino]-2-oxoheptan-3-yl]-2-methylhexanamide (CID 118606214) is (2R)-6-[bis[(2R)-2-hydroxypropyl]amino]-N-[(3S)-7-[bis[(2R)-2-hydroxypropyl]amino]-2-oxoheptan-3-yl]-2-methylhexanamide.
What is the SMILES notation for (2R)-6-[bis[(2R)-2-hydroxypropyl]amino]-N-[(3S)-7-[bis[(2R)-2-hydroxypropyl]amino]-2-oxoheptan-3-yl]-2-methylhexanamide?
The canonical SMILES for (2R)-6-[bis[(2R)-2-hydroxypropyl]amino]-N-[(3S)-7-[bis[(2R)-2-hydroxypropyl]amino]-2-oxoheptan-3-yl]-2-methylhexanamide is CC(=O)[C@H](CCCCN(C[C@@H](C)O)C[C@@H](C)O)NC(=O)[C@H](C)CCCCN(C[C@@H](C)O)C[C@@H](C)O.
What is the InChIKey of (2R)-6-[bis[(2R)-2-hydroxypropyl]amino]-N-[(3S)-7-[bis[(2R)-2-hydroxypropyl]amino]-2-oxoheptan-3-yl]-2-methylhexanamide?
The InChIKey is ALCSRXTVVOUPOU-MNSHYSIASA-N. The full InChI is InChI=1S/C26H53N3O6/c1-19(11-7-9-13-28(15-20(2)30)16-21(3)31)26(35)27-25(24(6)34)12-8-10-14-29(17-22(4)32)18-23(5)33/h19-23,25,30-33H,7-18H2,1-6H3,(H,27,35)/t19-,20-,21-,22-,23-,25+/m1/s1.
What are the key properties of (2R)-6-[bis[(2R)-2-hydroxypropyl]amino]-N-[(3S)-7-[bis[(2R)-2-hydroxypropyl]amino]-2-oxoheptan-3-yl]-2-methylhexanamide?
(2R)-6-[bis[(2R)-2-hydroxypropyl]amino]-N-[(3S)-7-[bis[(2R)-2-hydroxypropyl]amino]-2-oxoheptan-3-yl]-2-methylhexanamide has a molecular weight of 503.73 g/mol, XLogP of 1.16, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[bis[(2R)-2-hydroxypropyl]amino]-N-[(3S)-7-[bis[(2R)-2-hydroxypropyl]amino]-2-oxoheptan-3-yl]-2-methylhexanamide is sourced from PubChem (CID 118606214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).