(2R)-3-[(2R,5S,8R,11S,14R,17R,20R,23R)-5,8-bis(2-amino-2-oxoethyl)-23-[(3R)-3-hydroxydodecyl]-17-[(1S)-1-hydroxyethyl]-20-[(1R)-1-hydroxyethyl]-2-[(8S)-8-hydroxytetradecyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide

C59H105N13O18 — CID 162941809

IUPAC(2R)-3-[(2R,5S,8R,11S,14R,17R,20R,23R)-5,8-bis(2-amino-2-oxoethyl)-23-[(3R)-3-hydroxydodecyl]-17-[(1S)-1-hydroxyethyl]-20-[(1R)-1-hydroxyethyl]-2-[(8S)-8-hydroxytetradecyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide
SMILESCCCCCCCCC[C@@H](O)CC[C@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](C[C@@H](O)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCCCC[C@@H](O)CCCCCC)NC(=O)CCNC(=O)CNC1=O
InChIInChI=1S/C59H105N13O18/c1-6-8-10-12-13-15-20-24-38(76)26-27-40-53(84)64-33-48(81)63-29-28-47(80)66-39(25-21-17-14-16-19-23-37(75)22-18-11-9-7-2)54(85)69-43(32-46(61)79)56(87)70-42(31-45(60)78)55(86)65-34(3)52(83)68-41(30-44(77)51(62)82)57(88)71-50(36(5)74)59(90)72-49(35(4)73)58(89)67-40/h34-44,49-50,73-77H,6-33H2,1-5H3,(H2,60,78)(H2,61,79)(H2,62,82)(H,63,81)(H,64,84)(H,65,86)(H,66,80)(H,67,89)(H,68,83)(H,69,85)(H,70,87)(H,71,88)(H,72,90)/t34-,35+,36-,37-,38+,39+,40+,41+,42+,43-,44+,49+,50+/m0/s1
InChIKeyAHATVKJRQUTSJV-KEQFBJBQSA-N
MW1284.56 g/mol
LogP-3.39
Rot. Bonds33

About (2R)-3-[(2R,5S,8R,11S,14R,17R,20R,23R)-5,8-bis(2-amino-2-oxoethyl)-23-[(3R)-3-hydroxydodecyl]-17-[(1S)-1-hydroxyethyl]-20-[(1R)-1-hydroxyethyl]-2-[(8S)-8-hydroxytetradecyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide

(2R)-3-[(2R,5S,8R,11S,14R,17R,20R,23R)-5,8-bis(2-amino-2-oxoethyl)-23-[(3R)-3-hydroxydodecyl]-17-[(1S)-1-hydroxyethyl]-20-[(1R)-1-hydroxyethyl]-2-[(8S)-8-hydroxytetradecyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide (PubChem CID 162941809) has the molecular formula C59H105N13O18 and a molecular weight of 1284.56 g/mol. Its IUPAC name is (2R)-3-[(2R,5S,8R,11S,14R,17R,20R,23R)-5,8-bis(2-amino-2-oxoethyl)-23-[(3R)-3-hydroxydodecyl]-17-[(1S)-1-hydroxyethyl]-20-[(1R)-1-hydroxyethyl]-2-[(8S)-8-hydroxytetradecyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2R)-3-[(2R,5S,8R,11S,14R,17R,20R,23R)-5,8-bis(2-amino-2-oxoethyl)-23-[(3R)-3-hydroxydodecyl]-17-[(1S)-1-hydroxyethyl]-20-[(1R)-1-hydroxyethyl]-2-[(8S)-8-hydroxytetradecyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide
PubChem CID162941809
Molecular FormulaC59H105N13O18
Molecular Weight1284.56 g/mol
Exact Mass1283.77
IUPAC Name(2R)-3-[(2R,5S,8R,11S,14R,17R,20R,23R)-5,8-bis(2-amino-2-oxoethyl)-23-[(3R)-3-hydroxydodecyl]-17-[(1S)-1-hydroxyethyl]-20-[(1R)-1-hydroxyethyl]-2-[(8S)-8-hydroxytetradecyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide
SMILESCCCCCCCCC[C@@H](O)CC[C@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](C[C@@H](O)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCCCC[C@@H](O)CCCCCC)NC(=O)CCNC(=O)CNC1=O
InChIInChI=1S/C59H105N13O18/c1-6-8-10-12-13-15-20-24-38(76)26-27-40-53(84)64-33-48(81)63-29-28-47(80)66-39(25-21-17-14-16-19-23-37(75)22-18-11-9-7-2)54(85)69-43(32-46(61)79)56(87)70-42(31-45(60)78)55(86)65-34(3)52(83)68-41(30-44(77)51(62)82)57(88)71-50(36(5)74)59(90)72-49(35(4)73)58(89)67-40/h34-44,49-50,73-77H,6-33H2,1-5H3,(H2,60,78)(H2,61,79)(H2,62,82)(H,63,81)(H,64,84)(H,65,86)(H,66,80)(H,67,89)(H,68,83)(H,69,85)(H,70,87)(H,71,88)(H,72,90)/t34-,35+,36-,37-,38+,39+,40+,41+,42+,43-,44+,49+,50+/m0/s1
InChIKeyAHATVKJRQUTSJV-KEQFBJBQSA-N
XLogP-3.39
TPSA521.42 Ų
H-Bond Donors18
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001284.56
LogP ≤ 5-3.39
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2R)-3-[(2R,5S,8R,11S,14R,17R,20R,23R)-5,8-bis(2-amino-2-oxoethyl)-23-[(3R)-3-hydroxydodecyl]-17-[(1S)-1-hydroxyethyl]-20-[(1R)-1-hydroxyethyl]-2-[(8S)-8-hydroxytetradecyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2R,5S,8R,11S,14R,17R,20R,23R)-5,8-bis(2-amino-2-oxoethyl)-23-[(3R)-3-hydroxydodecyl]-17-[(1S)-1-hydroxyethyl]-20-[(1R)-1-hydroxyethyl]-2-[(8S)-8-hydroxytetradecyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide?
The IUPAC name of (2R)-3-[(2R,5S,8R,11S,14R,17R,20R,23R)-5,8-bis(2-amino-2-oxoethyl)-23-[(3R)-3-hydroxydodecyl]-17-[(1S)-1-hydroxyethyl]-20-[(1R)-1-hydroxyethyl]-2-[(8S)-8-hydroxytetradecyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide (CID 162941809) is (2R)-3-[(2R,5S,8R,11S,14R,17R,20R,23R)-5,8-bis(2-amino-2-oxoethyl)-23-[(3R)-3-hydroxydodecyl]-17-[(1S)-1-hydroxyethyl]-20-[(1R)-1-hydroxyethyl]-2-[(8S)-8-hydroxytetradecyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide.
What is the SMILES notation for (2R)-3-[(2R,5S,8R,11S,14R,17R,20R,23R)-5,8-bis(2-amino-2-oxoethyl)-23-[(3R)-3-hydroxydodecyl]-17-[(1S)-1-hydroxyethyl]-20-[(1R)-1-hydroxyethyl]-2-[(8S)-8-hydroxytetradecyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide?
The canonical SMILES for (2R)-3-[(2R,5S,8R,11S,14R,17R,20R,23R)-5,8-bis(2-amino-2-oxoethyl)-23-[(3R)-3-hydroxydodecyl]-17-[(1S)-1-hydroxyethyl]-20-[(1R)-1-hydroxyethyl]-2-[(8S)-8-hydroxytetradecyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide is CCCCCCCCC[C@@H](O)CC[C@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](C[C@@H](O)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCCCC[C@@H](O)CCCCCC)NC(=O)CCNC(=O)CNC1=O.
What is the InChIKey of (2R)-3-[(2R,5S,8R,11S,14R,17R,20R,23R)-5,8-bis(2-amino-2-oxoethyl)-23-[(3R)-3-hydroxydodecyl]-17-[(1S)-1-hydroxyethyl]-20-[(1R)-1-hydroxyethyl]-2-[(8S)-8-hydroxytetradecyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide?
The InChIKey is AHATVKJRQUTSJV-KEQFBJBQSA-N. The full InChI is InChI=1S/C59H105N13O18/c1-6-8-10-12-13-15-20-24-38(76)26-27-40-53(84)64-33-48(81)63-29-28-47(80)66-39(25-21-17-14-16-19-23-37(75)22-18-11-9-7-2)54(85)69-43(32-46(61)79)56(87)70-42(31-45(60)78)55(86)65-34(3)52(83)68-41(30-44(77)51(62)82)57(88)71-50(36(5)74)59(90)72-49(35(4)73)58(89)67-40/h34-44,49-50,73-77H,6-33H2,1-5H3,(H2,60,78)(H2,61,79)(H2,62,82)(H,63,81)(H,64,84)(H,65,86)(H,66,80)(H,67,89)(H,68,83)(H,69,85)(H,70,87)(H,71,88)(H,72,90)/t34-,35+,36-,37-,38+,39+,40+,41+,42+,43-,44+,49+,50+/m0/s1.
What are the key properties of (2R)-3-[(2R,5S,8R,11S,14R,17R,20R,23R)-5,8-bis(2-amino-2-oxoethyl)-23-[(3R)-3-hydroxydodecyl]-17-[(1S)-1-hydroxyethyl]-20-[(1R)-1-hydroxyethyl]-2-[(8S)-8-hydroxytetradecyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide?
(2R)-3-[(2R,5S,8R,11S,14R,17R,20R,23R)-5,8-bis(2-amino-2-oxoethyl)-23-[(3R)-3-hydroxydodecyl]-17-[(1S)-1-hydroxyethyl]-20-[(1R)-1-hydroxyethyl]-2-[(8S)-8-hydroxytetradecyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide has a molecular weight of 1284.56 g/mol, XLogP of -3.39, 33 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2R,5S,8R,11S,14R,17R,20R,23R)-5,8-bis(2-amino-2-oxoethyl)-23-[(3R)-3-hydroxydodecyl]-17-[(1S)-1-hydroxyethyl]-20-[(1R)-1-hydroxyethyl]-2-[(8S)-8-hydroxytetradecyl]-11-methyl-3,6,9,12,15,18,21,24,27,31-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacont-14-yl]-2-hydroxypropanamide is sourced from PubChem (CID 162941809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).