(2S)-2-amino-7-[3-[2-[3-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]propanoylamino]-N-(3-methylbutan-2-yl)heptanamide

C40H82N4O16 — CID 167299580

IUPAC(2S)-2-amino-7-[3-[2-[3-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]propanoylamino]-N-(3-methylbutan-2-yl)heptanamide
SMILESCC(C)C(C)NC(=O)[C@@H](N)CCCCCNC(=O)CCOCCOCCCOCCOCCOCCOCCN(CC(O)C(O)C(O)CCO)CC(O)C(O)C(O)CCO
InChIInChI=1S/C40H82N4O16/c1-30(2)31(3)43-40(54)32(41)8-5-4-6-12-42-37(51)11-18-57-22-20-55-16-7-17-56-21-24-59-26-27-60-25-23-58-19-13-44(28-35(49)38(52)33(47)9-14-45)29-36(50)39(53)34(48)10-15-46/h30-36,38-39,45-50,52-53H,4-29,41H2,1-3H3,(H,42,51)(H,43,54)/t31?,32-,33?,34?,35?,36?,38?,39?/m0/s1
InChIKeyOQCNIDDCATWILJ-GXJVVETESA-N
MW875.11 g/mol
LogP-2.74
Rot. Bonds43

About (2S)-2-amino-7-[3-[2-[3-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]propanoylamino]-N-(3-methylbutan-2-yl)heptanamide

(2S)-2-amino-7-[3-[2-[3-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]propanoylamino]-N-(3-methylbutan-2-yl)heptanamide (PubChem CID 167299580) has the molecular formula C40H82N4O16 and a molecular weight of 875.11 g/mol. Its IUPAC name is (2S)-2-amino-7-[3-[2-[3-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]propanoylamino]-N-(3-methylbutan-2-yl)heptanamide.

Molecular Properties

Compound Name(2S)-2-amino-7-[3-[2-[3-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]propanoylamino]-N-(3-methylbutan-2-yl)heptanamide
PubChem CID167299580
Molecular FormulaC40H82N4O16
Molecular Weight875.11 g/mol
Exact Mass874.57
IUPAC Name(2S)-2-amino-7-[3-[2-[3-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]propanoylamino]-N-(3-methylbutan-2-yl)heptanamide
SMILESCC(C)C(C)NC(=O)[C@@H](N)CCCCCNC(=O)CCOCCOCCCOCCOCCOCCOCCN(CC(O)C(O)C(O)CCO)CC(O)C(O)C(O)CCO
InChIInChI=1S/C40H82N4O16/c1-30(2)31(3)43-40(54)32(41)8-5-4-6-12-42-37(51)11-18-57-22-20-55-16-7-17-56-21-24-59-26-27-60-25-23-58-19-13-44(28-35(49)38(52)33(47)9-14-45)29-36(50)39(53)34(48)10-15-46/h30-36,38-39,45-50,52-53H,4-29,41H2,1-3H3,(H,42,51)(H,43,54)/t31?,32-,33?,34?,35?,36?,38?,39?/m0/s1
InChIKeyOQCNIDDCATWILJ-GXJVVETESA-N
XLogP-2.74
TPSA304.68 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds43
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.11
LogP ≤ 5-2.74
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-7-[3-[2-[3-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]propanoylamino]-N-(3-methylbutan-2-yl)heptanamide with MolForge

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Related Compounds

N-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 171850586
6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
CID 171569382
6-[2-[2-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethoxy]ethyl-(2,3,4,6-tetrahydroxyhexyl)amino]hexane-1,3,4,5-tetrol
CID 171850612
(2S)-2,6-diamino-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]hexanamide
CID 86675712
2-[[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-N-methylacetamide;methanol
CID 171850616
(2S)-2-amino-6-[3-[2-[2-[2-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
CID 173485744
(2S)-6-[[(2S)-2,5-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 171569385
N,N-bis[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-3-[2-[4-(methylamino)butoxy]ethoxy]propanamide
CID 177276127
(2S)-N-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methyl-N'-[2-[2-[2-[2-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanediamide
CID 175637681
(2S)-9-[2-[5-[2-[8-[[(5S)-5-amino-6-[[(5S)-6-amino-5-methyl-6-oxohexyl]amino]-6-oxohexyl]amino]-4,8-dioxooctoxy]ethoxy]-4-oxopentoxy]ethoxy]-2-methyl-8-oxononanamide
CID 59170607
(2S)-6-amino-2-[[6-[5,6-dihydroxyhexyl-[(2R)-2,5,6-trihydroxyhexyl]amino]-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-N-[1-(3-methylbutan-2-ylamino)-1-oxo-6-[[(5R)-2,3,4,5,6-pentahydroxyhexyl]-(2,3,4,6-tetrahydroxyhexyl)amino]hexan-2-yl]hexanamide
CID 167299571
3-[2-[2-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanal
CID 171541647

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-7-[3-[2-[3-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]propanoylamino]-N-(3-methylbutan-2-yl)heptanamide?
The IUPAC name of (2S)-2-amino-7-[3-[2-[3-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]propanoylamino]-N-(3-methylbutan-2-yl)heptanamide (CID 167299580) is (2S)-2-amino-7-[3-[2-[3-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]propanoylamino]-N-(3-methylbutan-2-yl)heptanamide.
What is the SMILES notation for (2S)-2-amino-7-[3-[2-[3-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]propanoylamino]-N-(3-methylbutan-2-yl)heptanamide?
The canonical SMILES for (2S)-2-amino-7-[3-[2-[3-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]propanoylamino]-N-(3-methylbutan-2-yl)heptanamide is CC(C)C(C)NC(=O)[C@@H](N)CCCCCNC(=O)CCOCCOCCCOCCOCCOCCOCCN(CC(O)C(O)C(O)CCO)CC(O)C(O)C(O)CCO.
What is the InChIKey of (2S)-2-amino-7-[3-[2-[3-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]propanoylamino]-N-(3-methylbutan-2-yl)heptanamide?
The InChIKey is OQCNIDDCATWILJ-GXJVVETESA-N. The full InChI is InChI=1S/C40H82N4O16/c1-30(2)31(3)43-40(54)32(41)8-5-4-6-12-42-37(51)11-18-57-22-20-55-16-7-17-56-21-24-59-26-27-60-25-23-58-19-13-44(28-35(49)38(52)33(47)9-14-45)29-36(50)39(53)34(48)10-15-46/h30-36,38-39,45-50,52-53H,4-29,41H2,1-3H3,(H,42,51)(H,43,54)/t31?,32-,33?,34?,35?,36?,38?,39?/m0/s1.
What are the key properties of (2S)-2-amino-7-[3-[2-[3-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]propanoylamino]-N-(3-methylbutan-2-yl)heptanamide?
(2S)-2-amino-7-[3-[2-[3-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]propanoylamino]-N-(3-methylbutan-2-yl)heptanamide has a molecular weight of 875.11 g/mol, XLogP of -2.74, 43 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-7-[3-[2-[3-[2-[2-[2-[2-[bis(2,3,4,6-tetrahydroxyhexyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]propanoylamino]-N-(3-methylbutan-2-yl)heptanamide is sourced from PubChem (CID 167299580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).