6-amino-N-[1,3-bis(3-amino-3-oxopropoxy)-2-[(3-amino-3-oxopropoxy)methyl]propan-2-yl]hexanamide

C19H37N5O7 — CID 177015473

IUPAC6-amino-N-[1,3-bis(3-amino-3-oxopropoxy)-2-[(3-amino-3-oxopropoxy)methyl]propan-2-yl]hexanamide
SMILESNCCCCCC(=O)NC(COCCC(N)=O)(COCCC(N)=O)COCCC(N)=O
InChIInChI=1S/C19H37N5O7/c20-8-3-1-2-4-18(28)24-19(12-29-9-5-15(21)25,13-30-10-6-16(22)26)14-31-11-7-17(23)27/h1-14,20H2,(H2,21,25)(H2,22,26)(H2,23,27)(H,24,28)
InChIKeyIKDZKEZMWIKYMH-UHFFFAOYSA-N
MW447.53 g/mol
LogP-1.96
Rot. Bonds21

About 6-amino-N-[1,3-bis(3-amino-3-oxopropoxy)-2-[(3-amino-3-oxopropoxy)methyl]propan-2-yl]hexanamide

6-amino-N-[1,3-bis(3-amino-3-oxopropoxy)-2-[(3-amino-3-oxopropoxy)methyl]propan-2-yl]hexanamide (PubChem CID 177015473) has the molecular formula C19H37N5O7 and a molecular weight of 447.53 g/mol. Its IUPAC name is 6-amino-N-[1,3-bis(3-amino-3-oxopropoxy)-2-[(3-amino-3-oxopropoxy)methyl]propan-2-yl]hexanamide.

Molecular Properties

Compound Name6-amino-N-[1,3-bis(3-amino-3-oxopropoxy)-2-[(3-amino-3-oxopropoxy)methyl]propan-2-yl]hexanamide
PubChem CID177015473
Molecular FormulaC19H37N5O7
Molecular Weight447.53 g/mol
Exact Mass447.27
IUPAC Name6-amino-N-[1,3-bis(3-amino-3-oxopropoxy)-2-[(3-amino-3-oxopropoxy)methyl]propan-2-yl]hexanamide
SMILESNCCCCCC(=O)NC(COCCC(N)=O)(COCCC(N)=O)COCCC(N)=O
InChIInChI=1S/C19H37N5O7/c20-8-3-1-2-4-18(28)24-19(12-29-9-5-15(21)25,13-30-10-6-16(22)26)14-31-11-7-17(23)27/h1-14,20H2,(H2,21,25)(H2,22,26)(H2,23,27)(H,24,28)
InChIKeyIKDZKEZMWIKYMH-UHFFFAOYSA-N
XLogP-1.96
TPSA212.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 5-1.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]-N'-hydroxydodecanediamide
CID 170005572
3-[2-[3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid;hydrochloride
CID 172639361
3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]-2-[[3-[2-(2-aminoethoxy)ethylamino]-3-oxopropoxy]methyl]propan-2-yl]propanamide
CID 166997918
3-[2-amino-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]propanamide
CID 138730756
3-[2-(4-aminobutylcarbamoylamino)-3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propoxy]-N-(3-aminopropyl)propanamide
CID 101204314
16-aminohexadecanamide
CID 86033165
3-[2-(2-carboxyethoxymethyl)-2-(12-oxododecanoylamino)-3-(3-oxopropoxy)propoxy]propanoic acid
CID 166470258
4-(6-aminohexanoylamino)-4-(2-carboxyethyl)heptanedioic acid
CID 146233912
methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate
CID 118232146
tert-butyl N-[1,3-bis[3-(3-amino-3-oxopropoxy)propoxy]-2-[3-(3-amino-3-oxopropoxy)propoxymethyl]propan-2-yl]carbamate
CID 162468025
[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(dodecanoylamino)propyl] 4-aminobutanoate
CID 25270103
3-[2-[3-[2-[2-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
CID 172639324

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[1,3-bis(3-amino-3-oxopropoxy)-2-[(3-amino-3-oxopropoxy)methyl]propan-2-yl]hexanamide?
The IUPAC name of 6-amino-N-[1,3-bis(3-amino-3-oxopropoxy)-2-[(3-amino-3-oxopropoxy)methyl]propan-2-yl]hexanamide (CID 177015473) is 6-amino-N-[1,3-bis(3-amino-3-oxopropoxy)-2-[(3-amino-3-oxopropoxy)methyl]propan-2-yl]hexanamide.
What is the SMILES notation for 6-amino-N-[1,3-bis(3-amino-3-oxopropoxy)-2-[(3-amino-3-oxopropoxy)methyl]propan-2-yl]hexanamide?
The canonical SMILES for 6-amino-N-[1,3-bis(3-amino-3-oxopropoxy)-2-[(3-amino-3-oxopropoxy)methyl]propan-2-yl]hexanamide is NCCCCCC(=O)NC(COCCC(N)=O)(COCCC(N)=O)COCCC(N)=O.
What is the InChIKey of 6-amino-N-[1,3-bis(3-amino-3-oxopropoxy)-2-[(3-amino-3-oxopropoxy)methyl]propan-2-yl]hexanamide?
The InChIKey is IKDZKEZMWIKYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O7/c20-8-3-1-2-4-18(28)24-19(12-29-9-5-15(21)25,13-30-10-6-16(22)26)14-31-11-7-17(23)27/h1-14,20H2,(H2,21,25)(H2,22,26)(H2,23,27)(H,24,28).
What are the key properties of 6-amino-N-[1,3-bis(3-amino-3-oxopropoxy)-2-[(3-amino-3-oxopropoxy)methyl]propan-2-yl]hexanamide?
6-amino-N-[1,3-bis(3-amino-3-oxopropoxy)-2-[(3-amino-3-oxopropoxy)methyl]propan-2-yl]hexanamide has a molecular weight of 447.53 g/mol, XLogP of -1.96, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[1,3-bis(3-amino-3-oxopropoxy)-2-[(3-amino-3-oxopropoxy)methyl]propan-2-yl]hexanamide is sourced from PubChem (CID 177015473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).