7-N-[2-(2-aminoethylamino)ethyl]-2-N-[3-(2-methoxyethoxy)propyl]-4,4,6-trimethyl-5-oxo-1-N-[2-[2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoylamino]ethylamino]ethyl]heptane-1,2,7-tricarboxamide

C37H72N8O13 — CID 158902333

IUPAC7-N-[2-(2-aminoethylamino)ethyl]-2-N-[3-(2-methoxyethoxy)propyl]-4,4,6-trimethyl-5-oxo-1-N-[2-[2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoylamino]ethylamino]ethyl]heptane-1,2,7-tricarboxamide
SMILESCOCCOCCCNC(=O)C(CC(=O)NCCNCCNC(=O)CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(C)(C)C(=O)C(C)CC(=O)NCCNCCN
InChIInChI=1S/C37H72N8O13/c1-25(21-29(49)42-16-12-39-11-8-38)34(54)37(2,3)23-26(35(55)44-10-6-18-58-20-19-57-4)22-30(50)43-17-14-40-13-15-41-28(48)7-5-9-45-36(56)33(53)32(52)31(51)27(47)24-46/h25-27,31-33,39-40,46-47,51-53H,5-24,38H2,1-4H3,(H,41,48)(H,42,49)(H,43,50)(H,44,55)(H,45,56)/t25?,26?,27-,31-,32+,33-/m1/s1
InChIKeyBECFKKZIGYDCEQ-OMHSPLGDSA-N
MW837.03 g/mol
LogP-5.01
Rot. Bonds36

About 7-N-[2-(2-aminoethylamino)ethyl]-2-N-[3-(2-methoxyethoxy)propyl]-4,4,6-trimethyl-5-oxo-1-N-[2-[2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoylamino]ethylamino]ethyl]heptane-1,2,7-tricarboxamide

7-N-[2-(2-aminoethylamino)ethyl]-2-N-[3-(2-methoxyethoxy)propyl]-4,4,6-trimethyl-5-oxo-1-N-[2-[2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoylamino]ethylamino]ethyl]heptane-1,2,7-tricarboxamide (PubChem CID 158902333) has the molecular formula C37H72N8O13 and a molecular weight of 837.03 g/mol. Its IUPAC name is 7-N-[2-(2-aminoethylamino)ethyl]-2-N-[3-(2-methoxyethoxy)propyl]-4,4,6-trimethyl-5-oxo-1-N-[2-[2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoylamino]ethylamino]ethyl]heptane-1,2,7-tricarboxamide.

Molecular Properties

Compound Name7-N-[2-(2-aminoethylamino)ethyl]-2-N-[3-(2-methoxyethoxy)propyl]-4,4,6-trimethyl-5-oxo-1-N-[2-[2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoylamino]ethylamino]ethyl]heptane-1,2,7-tricarboxamide
PubChem CID158902333
Molecular FormulaC37H72N8O13
Molecular Weight837.03 g/mol
Exact Mass836.52
IUPAC Name7-N-[2-(2-aminoethylamino)ethyl]-2-N-[3-(2-methoxyethoxy)propyl]-4,4,6-trimethyl-5-oxo-1-N-[2-[2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoylamino]ethylamino]ethyl]heptane-1,2,7-tricarboxamide
SMILESCOCCOCCCNC(=O)C(CC(=O)NCCNCCNC(=O)CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(C)(C)C(=O)C(C)CC(=O)NCCNCCN
InChIInChI=1S/C37H72N8O13/c1-25(21-29(49)42-16-12-39-11-8-38)34(54)37(2,3)23-26(35(55)44-10-6-18-58-20-19-57-4)22-30(50)43-17-14-40-13-15-41-28(48)7-5-9-45-36(56)33(53)32(52)31(51)27(47)24-46/h25-27,31-33,39-40,46-47,51-53H,5-24,38H2,1-4H3,(H,41,48)(H,42,49)(H,43,50)(H,44,55)(H,45,56)/t25?,26?,27-,31-,32+,33-/m1/s1
InChIKeyBECFKKZIGYDCEQ-OMHSPLGDSA-N
XLogP-5.01
TPSA332.26 Ų
H-Bond Donors13
H-Bond Acceptors16
Rotatable Bonds36
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.03
LogP ≤ 5-5.01
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 7-N-[2-(2-aminoethylamino)ethyl]-2-N-[3-(2-methoxyethoxy)propyl]-4,4,6-trimethyl-5-oxo-1-N-[2-[2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoylamino]ethylamino]ethyl]heptane-1,2,7-tricarboxamide with MolForge

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Related Compounds

2-amino-N'-[2-(2-aminoethylamino)ethyl]-N-[3-(2-methoxyethoxy)propyl]pentanediamide
CID 155773621
4-amino-N-[3-(2-methoxyethoxy)propyl]butanamide;hydrochloride
CID 119273607
N-(3-aminopropyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 23193776
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-(3-undecoxypropyl)hexanamide
CID 172548270
(2S,4S,5R)-N-(4-aminobutyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 89146863
methyl (2S,3S,4S,5R)-6-[2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylamino]ethylamino]-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 88953763
2-(aminomethyl)-N-[3-(2-methoxyethoxy)propyl]-4,4-dimethylpentanamide
CID 107471842
N-[8-[4-(3-aminopropylamino)butylamino]-7-[[4-(3-aminopropylamino)butylamino]methyl]octyl]-18-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]octadecanamide;methane
CID 160890981
N-(4-aminobutyl)-2,3,4,5,6,7,8-heptahydroxyoctanamide
CID 88861881
(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
1-N,7-N-bis[2-(2-aminoethylamino)ethyl]-2-N-butyl-11-ethyl-4,4,9,9-tetramethyl-5,10-dioxopentadecane-1,2,7-tricarboxamide;1-N,7-N-bis[2-(2-aminoethylamino)ethyl]-2-N-butyl-11-ethyl-4,4,9,9-tetramethyl-5,10,13-trioxoheptadecane-1,2,7-tricarboxamide;1-N,7-N-bis[2-(2-aminoethylamino)ethyl]-2-N,12-N-dibutyl-11-ethyl-4,4,9,9-tetramethyl-5,10-dioxododecane-1,2,7,12-tetracarboxamide;butyl 14-[2-(2-aminoethylamino)ethylamino]-7-[2-(2-aminoethylamino)ethylcarbamoyl]-12-(butylcarbamoyl)-3-ethyl-5,5,10,10-tetramethyl-4,9,14-trioxotetradecanoate
CID 167638302
(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

Frequently Asked Questions

What is the IUPAC name of 7-N-[2-(2-aminoethylamino)ethyl]-2-N-[3-(2-methoxyethoxy)propyl]-4,4,6-trimethyl-5-oxo-1-N-[2-[2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoylamino]ethylamino]ethyl]heptane-1,2,7-tricarboxamide?
The IUPAC name of 7-N-[2-(2-aminoethylamino)ethyl]-2-N-[3-(2-methoxyethoxy)propyl]-4,4,6-trimethyl-5-oxo-1-N-[2-[2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoylamino]ethylamino]ethyl]heptane-1,2,7-tricarboxamide (CID 158902333) is 7-N-[2-(2-aminoethylamino)ethyl]-2-N-[3-(2-methoxyethoxy)propyl]-4,4,6-trimethyl-5-oxo-1-N-[2-[2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoylamino]ethylamino]ethyl]heptane-1,2,7-tricarboxamide.
What is the SMILES notation for 7-N-[2-(2-aminoethylamino)ethyl]-2-N-[3-(2-methoxyethoxy)propyl]-4,4,6-trimethyl-5-oxo-1-N-[2-[2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoylamino]ethylamino]ethyl]heptane-1,2,7-tricarboxamide?
The canonical SMILES for 7-N-[2-(2-aminoethylamino)ethyl]-2-N-[3-(2-methoxyethoxy)propyl]-4,4,6-trimethyl-5-oxo-1-N-[2-[2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoylamino]ethylamino]ethyl]heptane-1,2,7-tricarboxamide is COCCOCCCNC(=O)C(CC(=O)NCCNCCNC(=O)CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(C)(C)C(=O)C(C)CC(=O)NCCNCCN.
What is the InChIKey of 7-N-[2-(2-aminoethylamino)ethyl]-2-N-[3-(2-methoxyethoxy)propyl]-4,4,6-trimethyl-5-oxo-1-N-[2-[2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoylamino]ethylamino]ethyl]heptane-1,2,7-tricarboxamide?
The InChIKey is BECFKKZIGYDCEQ-OMHSPLGDSA-N. The full InChI is InChI=1S/C37H72N8O13/c1-25(21-29(49)42-16-12-39-11-8-38)34(54)37(2,3)23-26(35(55)44-10-6-18-58-20-19-57-4)22-30(50)43-17-14-40-13-15-41-28(48)7-5-9-45-36(56)33(53)32(52)31(51)27(47)24-46/h25-27,31-33,39-40,46-47,51-53H,5-24,38H2,1-4H3,(H,41,48)(H,42,49)(H,43,50)(H,44,55)(H,45,56)/t25?,26?,27-,31-,32+,33-/m1/s1.
What are the key properties of 7-N-[2-(2-aminoethylamino)ethyl]-2-N-[3-(2-methoxyethoxy)propyl]-4,4,6-trimethyl-5-oxo-1-N-[2-[2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoylamino]ethylamino]ethyl]heptane-1,2,7-tricarboxamide?
7-N-[2-(2-aminoethylamino)ethyl]-2-N-[3-(2-methoxyethoxy)propyl]-4,4,6-trimethyl-5-oxo-1-N-[2-[2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoylamino]ethylamino]ethyl]heptane-1,2,7-tricarboxamide has a molecular weight of 837.03 g/mol, XLogP of -5.01, 36 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[2-(2-aminoethylamino)ethyl]-2-N-[3-(2-methoxyethoxy)propyl]-4,4,6-trimethyl-5-oxo-1-N-[2-[2-[4-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]butanoylamino]ethylamino]ethyl]heptane-1,2,7-tricarboxamide is sourced from PubChem (CID 158902333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).