(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

C60H114N8O23 — CID 167299571

IUPAC(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
SMILESCC(C)C(C)NC(=O)C(CCCCN(CC(O)C(O)C(O)CCO)CC(O)C(O)C(O)[C@H](O)CO)NC(=O)[C@H](CCCCN)NC(=O)C(CCCCN(CCCCC(O)CO)C[C@H](O)CCC(O)CO)NC(=O)CCOCCOCCOCCN1C(=O)C=CC1=O
InChIInChI=1S/C60H114N8O23/c1-40(2)41(3)62-58(86)46(15-7-11-25-67(35-49(77)55(83)48(76)20-27-69)36-50(78)56(84)57(85)51(79)39-72)64-60(88)47(13-4-8-22-61)65-59(87)45(14-6-10-24-66(23-9-5-12-43(74)37-70)34-42(73)16-17-44(75)38-71)63-52(80)21-28-89-30-32-91-33-31-90-29-26-68-53(81)18-19-54(68)82/h18-19,40-51,55-57,69-79,83-85H,4-17,20-39,61H2,1-3H3,(H,62,86)(H,63,80)(H,64,88)(H,65,87)/t41?,42-,43?,44?,45?,46?,47+,48?,49?,50?,51-,55?,56?,57?/m1/s1
InChIKeyMRWLBSKSHKYWAV-OSVSVURCSA-N
MW1315.60 g/mol
LogP-6.04
Rot. Bonds58

About (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

(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 (PubChem CID 167299571) has the molecular formula C60H114N8O23 and a molecular weight of 1315.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167299571
Molecular FormulaC60H114N8O23
Molecular Weight1315.60 g/mol
Exact Mass1314.80
IUPAC Name(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
SMILESCC(C)C(C)NC(=O)C(CCCCN(CC(O)C(O)C(O)CCO)CC(O)C(O)C(O)[C@H](O)CO)NC(=O)[C@H](CCCCN)NC(=O)C(CCCCN(CCCCC(O)CO)C[C@H](O)CCC(O)CO)NC(=O)CCOCCOCCOCCN1C(=O)C=CC1=O
InChIInChI=1S/C60H114N8O23/c1-40(2)41(3)62-58(86)46(15-7-11-25-67(35-49(77)55(83)48(76)20-27-69)36-50(78)56(84)57(85)51(79)39-72)64-60(88)47(13-4-8-22-61)65-59(87)45(14-6-10-24-66(23-9-5-12-43(74)37-70)34-42(73)16-17-44(75)38-71)63-52(80)21-28-89-30-32-91-33-31-90-29-26-68-53(81)18-19-54(68)82/h18-19,40-51,55-57,69-79,83-85H,4-17,20-39,61H2,1-3H3,(H,62,86)(H,63,80)(H,64,88)(H,65,87)/t41?,42-,43?,44?,45?,46?,47+,48?,49?,50?,51-,55?,56?,57?/m1/s1
InChIKeyMRWLBSKSHKYWAV-OSVSVURCSA-N
XLogP-6.04
TPSA497.19 Ų
H-Bond Donors19
H-Bond Acceptors26
Rotatable Bonds58
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001315.60
LogP ≤ 5-6.04
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C(C)NC(=O)C(CCCCN(CC(O)C(O)C(O)CCO)CC(O)C(O)C(O)[C@H](O)CO)NC(=O)[C@H](CCCCN)NC(=O)C(CCCCN(CCCCC(O)CO)C[C@H](O)CCC(O)CO)NC(=O)CCOCCOCCOCCN1C(=O)C=CC1=O.
What is the InChIKey of (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?
The InChIKey is MRWLBSKSHKYWAV-OSVSVURCSA-N. The full InChI is InChI=1S/C60H114N8O23/c1-40(2)41(3)62-58(86)46(15-7-11-25-67(35-49(77)55(83)48(76)20-27-69)36-50(78)56(84)57(85)51(79)39-72)64-60(88)47(13-4-8-22-61)65-59(87)45(14-6-10-24-66(23-9-5-12-43(74)37-70)34-42(73)16-17-44(75)38-71)63-52(80)21-28-89-30-32-91-33-31-90-29-26-68-53(81)18-19-54(68)82/h18-19,40-51,55-57,69-79,83-85H,4-17,20-39,61H2,1-3H3,(H,62,86)(H,63,80)(H,64,88)(H,65,87)/t41?,42-,43?,44?,45?,46?,47+,48?,49?,50?,51-,55?,56?,57?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1315.60 g/mol, XLogP of -6.04, 58 rotatable bonds, 19 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167299571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).