3-hydroxypropyl 2-[3-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]propanoyloxy]propanoate

C27H53N7O8 — CID 87982278

IUPAC3-hydroxypropyl 2-[3-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]propanoyloxy]propanoate
SMILESCC(OC(=O)CCNC(=O)C(CCCCNC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN)C(=O)OCCCO
InChIInChI=1S/C27H53N7O8/c1-19(27(40)41-18-8-17-35)42-23(36)12-16-33-26(39)22(34-25(38)21(31)10-3-6-14-29)11-4-7-15-32-24(37)20(30)9-2-5-13-28/h19-22,35H,2-18,28-31H2,1H3,(H,32,37)(H,33,39)(H,34,38)
InChIKeyDLDSEITYVZKPGF-UHFFFAOYSA-N
MW603.76 g/mol
LogP-1.97
Rot. Bonds25

About 3-hydroxypropyl 2-[3-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]propanoyloxy]propanoate

3-hydroxypropyl 2-[3-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]propanoyloxy]propanoate (PubChem CID 87982278) has the molecular formula C27H53N7O8 and a molecular weight of 603.76 g/mol. Its IUPAC name is 3-hydroxypropyl 2-[3-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]propanoyloxy]propanoate.

Molecular Properties

Compound Name3-hydroxypropyl 2-[3-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]propanoyloxy]propanoate
PubChem CID87982278
Molecular FormulaC27H53N7O8
Molecular Weight603.76 g/mol
Exact Mass603.40
IUPAC Name3-hydroxypropyl 2-[3-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]propanoyloxy]propanoate
SMILESCC(OC(=O)CCNC(=O)C(CCCCNC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN)C(=O)OCCCO
InChIInChI=1S/C27H53N7O8/c1-19(27(40)41-18-8-17-35)42-23(36)12-16-33-26(39)22(34-25(38)21(31)10-3-6-14-29)11-4-7-15-32-24(37)20(30)9-2-5-13-28/h19-22,35H,2-18,28-31H2,1H3,(H,32,37)(H,33,39)(H,34,38)
InChIKeyDLDSEITYVZKPGF-UHFFFAOYSA-N
XLogP-1.97
TPSA264.21 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.76
LogP ≤ 5-1.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-hydroxypropyl 2-[3-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]propanoyloxy]propanoate with MolForge

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Related Compounds

(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
2,6-diamino-N-[6-amino-1-[[5-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-6-oxoheptyl]amino]-1-oxohexan-2-yl]hexanamide;2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-oxoheptyl]amino]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide;2,6-diamino-N-[5-(2,6-diaminohexanoylamino)-6-oxoheptyl]hexanamide
CID 161482186
2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethyl 4-[5-[[4-[2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]hexylamino]-4-oxobutanoate
CID 88559385
tetrakis((2S)-2,6-diamino-N-[(5S)-6-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide);ethane
CID 159240816
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
2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[2-[2-(2-ethyl-2-methylbutoxy)ethoxy]ethylamino]-6-oxohexyl]amino]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide
CID 147098057
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide
CID 72708054
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid
CID 175703983
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-6-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 163196517
(2S)-2,6-diamino-N-[(5S)-5-amino-6-[[(2S)-6-amino-1-[[(2R)-3-[2-[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-6-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-[[(2S)-3-hydroxy-1-[[(Z)-octadec-9-enyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethylsulfanyl]-1-[[(2S)-3-hydroxy-1-[[(Z)-octadec-9-enyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]hexanamide
CID 101121337
9,13-diamino-N-[5-[[9,13-diamino-2-(2,6-diaminohexanoylamino)-8-oxotridecanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]-2-(2,6-diaminohexanoylamino)-8-oxotridecanamide
CID 161376638

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 2-[3-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]propanoyloxy]propanoate?
The IUPAC name of 3-hydroxypropyl 2-[3-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]propanoyloxy]propanoate (CID 87982278) is 3-hydroxypropyl 2-[3-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]propanoyloxy]propanoate.
What is the SMILES notation for 3-hydroxypropyl 2-[3-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]propanoyloxy]propanoate?
The canonical SMILES for 3-hydroxypropyl 2-[3-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]propanoyloxy]propanoate is CC(OC(=O)CCNC(=O)C(CCCCNC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN)C(=O)OCCCO.
What is the InChIKey of 3-hydroxypropyl 2-[3-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]propanoyloxy]propanoate?
The InChIKey is DLDSEITYVZKPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N7O8/c1-19(27(40)41-18-8-17-35)42-23(36)12-16-33-26(39)22(34-25(38)21(31)10-3-6-14-29)11-4-7-15-32-24(37)20(30)9-2-5-13-28/h19-22,35H,2-18,28-31H2,1H3,(H,32,37)(H,33,39)(H,34,38).
What are the key properties of 3-hydroxypropyl 2-[3-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]propanoyloxy]propanoate?
3-hydroxypropyl 2-[3-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]propanoyloxy]propanoate has a molecular weight of 603.76 g/mol, XLogP of -1.97, 25 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 2-[3-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]propanoyloxy]propanoate is sourced from PubChem (CID 87982278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).