N-[5-[2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanoylamino]-6-[[4-[(2R,4R)-4-methyl-2-propylpyrrolidin-1-yl]-4-oxobutyl]amino]-6-oxohexyl]-2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanamide

C78H140N8O28 — CID 165008260

IUPACN-[5-[2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanoylamino]-6-[[4-[(2R,4R)-4-methyl-2-propylpyrrolidin-1-yl]-4-oxobutyl]amino]-6-oxohexyl]-2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanamide
SMILESCCC[C@@H]1C[C@@H](C)CN1C(=O)CCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)NC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)NC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)NC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
InChIInChI=1S/C78H140N8O28/c1-7-23-51-40-46(2)41-86(51)63(95)31-22-35-82-73(105)53(85-74(106)54(84-62(94)30-14-21-39-110-78-50(6)67(99)71(103)58(45-90)114-78)26-9-16-33-80-60(92)28-12-19-37-108-76-48(4)65(97)69(101)56(43-88)112-76)25-10-17-34-81-72(104)52(83-61(93)29-13-20-38-109-77-49(5)66(98)70(102)57(44-89)113-77)24-8-15-32-79-59(91)27-11-18-36-107-75-47(3)64(96)68(100)55(42-87)111-75/h46-58,64-71,75-78,87-90,96-103H,7-45H2,1-6H3,(H,79,91)(H,80,92)(H,81,104)(H,82,105)(H,83,93)(H,84,94)(H,85,106)/t46-,47?,48?,49?,50?,51-,52?,53?,54?,55?,56?,57?,58?,64-,65-,66-,67-,68+,69+,70+,71+,75-,76-,77-,78-/m1/s1
InChIKeyCNDWRTZIXSVFCA-CACKRTQMSA-N
MW1638.01 g/mol
LogP-1.72
Rot. Bonds55

About N-[5-[2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanoylamino]-6-[[4-[(2R,4R)-4-methyl-2-propylpyrrolidin-1-yl]-4-oxobutyl]amino]-6-oxohexyl]-2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanamide

N-[5-[2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanoylamino]-6-[[4-[(2R,4R)-4-methyl-2-propylpyrrolidin-1-yl]-4-oxobutyl]amino]-6-oxohexyl]-2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanamide (PubChem CID 165008260) has the molecular formula C78H140N8O28 and a molecular weight of 1638.01 g/mol. Its IUPAC name is N-[5-[2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanoylamino]-6-[[4-[(2R,4R)-4-methyl-2-propylpyrrolidin-1-yl]-4-oxobutyl]amino]-6-oxohexyl]-2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanamide.

Molecular Properties

Compound NameN-[5-[2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanoylamino]-6-[[4-[(2R,4R)-4-methyl-2-propylpyrrolidin-1-yl]-4-oxobutyl]amino]-6-oxohexyl]-2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanamide
PubChem CID165008260
Molecular FormulaC78H140N8O28
Molecular Weight1638.01 g/mol
Exact Mass1636.98
IUPAC NameN-[5-[2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanoylamino]-6-[[4-[(2R,4R)-4-methyl-2-propylpyrrolidin-1-yl]-4-oxobutyl]amino]-6-oxohexyl]-2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanamide
SMILESCCC[C@@H]1C[C@@H](C)CN1C(=O)CCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)NC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)NC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)NC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
InChIInChI=1S/C78H140N8O28/c1-7-23-51-40-46(2)41-86(51)63(95)31-22-35-82-73(105)53(85-74(106)54(84-62(94)30-14-21-39-110-78-50(6)67(99)71(103)58(45-90)114-78)26-9-16-33-80-60(92)28-12-19-37-108-76-48(4)65(97)69(101)56(43-88)112-76)25-10-17-34-81-72(104)52(83-61(93)29-13-20-38-109-77-49(5)66(98)70(102)57(44-89)113-77)24-8-15-32-79-59(91)27-11-18-36-107-75-47(3)64(96)68(100)55(42-87)111-75/h46-58,64-71,75-78,87-90,96-103H,7-45H2,1-6H3,(H,79,91)(H,80,92)(H,81,104)(H,82,105)(H,83,93)(H,84,94)(H,85,106)/t46-,47?,48?,49?,50?,51-,52?,53?,54?,55?,56?,57?,58?,64-,65-,66-,67-,68+,69+,70+,71+,75-,76-,77-,78-/m1/s1
InChIKeyCNDWRTZIXSVFCA-CACKRTQMSA-N
XLogP-1.72
TPSA540.61 Ų
H-Bond Donors19
H-Bond Acceptors28
Rotatable Bonds55
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001638.01
LogP ≤ 5-1.72
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze N-[5-[2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanoylamino]-6-[[4-[(2R,4R)-4-methyl-2-propylpyrrolidin-1-yl]-4-oxobutyl]amino]-6-oxohexyl]-2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanamide with MolForge

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Related Compounds

2-[4-[[8-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[4-[(2S,4R)-4-methyl-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-oxononanamide
CID 149172133
2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide
CID 165000939
(2S)-N-[6-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-2,6-bis[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanamide;yttrium
CID 164974505
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-8-methyl-6-oxononan-5-yl]hexanamide
CID 158665105
(2S)-2-[[(2S)-2,6-bis[5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]-6-[5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoic acid
CID 10748630
N-butyl-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
CID 121274349
(9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide
CID 157057143
5-[3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-N-[(5R)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6-oxoheptyl]pentanamide
CID 165093923
N,N'-bis[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butyl]-4-[3-[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butylamino]-3-oxopropyl]-4-[[5-[(2R,4R)-4-hydroxy-2-(3-methylbutyl)pyrrolidin-1-yl]-5-oxopentanoyl]amino]octanediamide
CID 118668514
5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(3R)-2-oxooctan-3-yl]pentanamide
CID 146232107
N-[(5R)-5-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-6-oxoheptyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
CID 165015536
N-[(5R)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide;tris(N-[6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide)
CID 161194150

Frequently Asked Questions

What is the IUPAC name of N-[5-[2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanoylamino]-6-[[4-[(2R,4R)-4-methyl-2-propylpyrrolidin-1-yl]-4-oxobutyl]amino]-6-oxohexyl]-2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanamide?
The IUPAC name of N-[5-[2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanoylamino]-6-[[4-[(2R,4R)-4-methyl-2-propylpyrrolidin-1-yl]-4-oxobutyl]amino]-6-oxohexyl]-2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanamide (CID 165008260) is N-[5-[2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanoylamino]-6-[[4-[(2R,4R)-4-methyl-2-propylpyrrolidin-1-yl]-4-oxobutyl]amino]-6-oxohexyl]-2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanamide.
What is the SMILES notation for N-[5-[2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanoylamino]-6-[[4-[(2R,4R)-4-methyl-2-propylpyrrolidin-1-yl]-4-oxobutyl]amino]-6-oxohexyl]-2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanamide?
The canonical SMILES for N-[5-[2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanoylamino]-6-[[4-[(2R,4R)-4-methyl-2-propylpyrrolidin-1-yl]-4-oxobutyl]amino]-6-oxohexyl]-2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanamide is CCC[C@@H]1C[C@@H](C)CN1C(=O)CCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)NC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)NC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)NC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.
What is the InChIKey of N-[5-[2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanoylamino]-6-[[4-[(2R,4R)-4-methyl-2-propylpyrrolidin-1-yl]-4-oxobutyl]amino]-6-oxohexyl]-2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanamide?
The InChIKey is CNDWRTZIXSVFCA-CACKRTQMSA-N. The full InChI is InChI=1S/C78H140N8O28/c1-7-23-51-40-46(2)41-86(51)63(95)31-22-35-82-73(105)53(85-74(106)54(84-62(94)30-14-21-39-110-78-50(6)67(99)71(103)58(45-90)114-78)26-9-16-33-80-60(92)28-12-19-37-108-76-48(4)65(97)69(101)56(43-88)112-76)25-10-17-34-81-72(104)52(83-61(93)29-13-20-38-109-77-49(5)66(98)70(102)57(44-89)113-77)24-8-15-32-79-59(91)27-11-18-36-107-75-47(3)64(96)68(100)55(42-87)111-75/h46-58,64-71,75-78,87-90,96-103H,7-45H2,1-6H3,(H,79,91)(H,80,92)(H,81,104)(H,82,105)(H,83,93)(H,84,94)(H,85,106)/t46-,47?,48?,49?,50?,51-,52?,53?,54?,55?,56?,57?,58?,64-,65-,66-,67-,68+,69+,70+,71+,75-,76-,77-,78-/m1/s1.
What are the key properties of N-[5-[2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanoylamino]-6-[[4-[(2R,4R)-4-methyl-2-propylpyrrolidin-1-yl]-4-oxobutyl]amino]-6-oxohexyl]-2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanamide?
N-[5-[2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanoylamino]-6-[[4-[(2R,4R)-4-methyl-2-propylpyrrolidin-1-yl]-4-oxobutyl]amino]-6-oxohexyl]-2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanamide has a molecular weight of 1638.01 g/mol, XLogP of -1.72, 55 rotatable bonds, 19 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanoylamino]-6-[[4-[(2R,4R)-4-methyl-2-propylpyrrolidin-1-yl]-4-oxobutyl]amino]-6-oxohexyl]-2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]hexanamide is sourced from PubChem (CID 165008260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).