2-[(5R,10R,14R)-5-(1-hydroxyethyl)-14-(hydroxymethyl)-7-methyl-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide;methane

C20H37N7O10 — CID 158552077

IUPAC2-[(5R,10R,14R)-5-(1-hydroxyethyl)-14-(hydroxymethyl)-7-methyl-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide;methane
SMILESC.CC(O)[C@H]1NC(=O)COCCOCCNC(=O)[C@@H](CO)NC(=O)N[C@H](CC(N)=O)C(=O)NN(C)C1=O
InChIInChI=1S/C19H33N7O10.CH4/c1-10(28)15-18(33)26(2)25-17(32)11(7-13(20)29)22-19(34)23-12(8-27)16(31)21-3-4-35-5-6-36-9-14(30)24-15;/h10-12,15,27-28H,3-9H2,1-2H3,(H2,20,29)(H,21,31)(H,24,30)(H,25,32)(H2,22,23,34);1H4/t10?,11-,12-,15-;/m1./s1
InChIKeyHPVPTDYGFPYUOS-QGMBGMHYSA-N
MW535.56 g/mol
LogP-4.96
Rot. Bonds4

About 2-[(5R,10R,14R)-5-(1-hydroxyethyl)-14-(hydroxymethyl)-7-methyl-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide;methane

2-[(5R,10R,14R)-5-(1-hydroxyethyl)-14-(hydroxymethyl)-7-methyl-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide;methane (PubChem CID 158552077) has the molecular formula C20H37N7O10 and a molecular weight of 535.56 g/mol. Its IUPAC name is 2-[(5R,10R,14R)-5-(1-hydroxyethyl)-14-(hydroxymethyl)-7-methyl-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide;methane.

Molecular Properties

Compound Name2-[(5R,10R,14R)-5-(1-hydroxyethyl)-14-(hydroxymethyl)-7-methyl-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide;methane
PubChem CID158552077
Molecular FormulaC20H37N7O10
Molecular Weight535.56 g/mol
Exact Mass535.26
IUPAC Name2-[(5R,10R,14R)-5-(1-hydroxyethyl)-14-(hydroxymethyl)-7-methyl-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide;methane
SMILESC.CC(O)[C@H]1NC(=O)COCCOCCNC(=O)[C@@H](CO)NC(=O)N[C@H](CC(N)=O)C(=O)NN(C)C1=O
InChIInChI=1S/C19H33N7O10.CH4/c1-10(28)15-18(33)26(2)25-17(32)11(7-13(20)29)22-19(34)23-12(8-27)16(31)21-3-4-35-5-6-36-9-14(30)24-15;/h10-12,15,27-28H,3-9H2,1-2H3,(H2,20,29)(H,21,31)(H,24,30)(H,25,32)(H2,22,23,34);1H4/t10?,11-,12-,15-;/m1./s1
InChIKeyHPVPTDYGFPYUOS-QGMBGMHYSA-N
XLogP-4.96
TPSA250.75 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.56
LogP ≤ 5-4.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze 2-[(5R,10R,14R)-5-(1-hydroxyethyl)-14-(hydroxymethyl)-7-methyl-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide;methane with MolForge

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Related Compounds

2-[(5S,10S,14S)-5-butan-2-yl-14-(1-hydroxyethyl)-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide
CID 122544605
2-[(5R,10S,14S)-5-(cyclopropylmethyl)-14-(1-hydroxyethyl)-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide
CID 122544643
(5S,10S,14S)-5,10,14-tris(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone
CID 122544610
trans-(10S,14S)-10-(4-aminobutyl)-5-butan-2-yl-14-(hydroxymethyl)-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicosane-3,6,9,12,15-pentone
CID 134256175
(8S,20S,23S)-8-ethyl-20,23-di(propan-2-yl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacosane-6,9,12,15,18,21,24-heptone
CID 129145683
2-[(8S,11S,14S,23R)-14-(hydroxymethyl)-8-(1H-imidazol-5-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-23-(sulfanylmethyl)-1,4-dioxa-7,10,13,16,19,22,25-heptazacycloheptacos-11-yl]acetic acid
CID 129136955
(9S,12S,24R)-9,12-di(propan-2-yl)-24-(sulfanylmethyl)-1,4-dioxa-7,10,13,19,25-pentazacycloheptacosane-8,11,14,17,20,23,26-heptone
CID 158209292
trans-(9S,20S)-9,20-bis(hydroxymethyl)-1,4,7,13,16-pentaoxa-10,19-diazacyclohenicosane-8,11,18,21-tetrone
CID 10342169
(3S)-6-(2-amino-2-oxoethyl)-3-[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-9-methyl-15-(methylamino)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-2-carboxylic acid
CID 169243959
2-(9-butan-2-yl-10-methyl-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazacycloicos-3-yl)acetamide
CID 123519715
trans-(12S,17S)-12,17-di(propan-2-yl)-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone
CID 101211203
trans-(5S,15S)-5,15-dimethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadecane-3,6,14,17-tetrone
CID 101007603

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,10R,14R)-5-(1-hydroxyethyl)-14-(hydroxymethyl)-7-methyl-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide;methane?
The IUPAC name of 2-[(5R,10R,14R)-5-(1-hydroxyethyl)-14-(hydroxymethyl)-7-methyl-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide;methane (CID 158552077) is 2-[(5R,10R,14R)-5-(1-hydroxyethyl)-14-(hydroxymethyl)-7-methyl-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide;methane.
What is the SMILES notation for 2-[(5R,10R,14R)-5-(1-hydroxyethyl)-14-(hydroxymethyl)-7-methyl-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide;methane?
The canonical SMILES for 2-[(5R,10R,14R)-5-(1-hydroxyethyl)-14-(hydroxymethyl)-7-methyl-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide;methane is C.CC(O)[C@H]1NC(=O)COCCOCCNC(=O)[C@@H](CO)NC(=O)N[C@H](CC(N)=O)C(=O)NN(C)C1=O.
What is the InChIKey of 2-[(5R,10R,14R)-5-(1-hydroxyethyl)-14-(hydroxymethyl)-7-methyl-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide;methane?
The InChIKey is HPVPTDYGFPYUOS-QGMBGMHYSA-N. The full InChI is InChI=1S/C19H33N7O10.CH4/c1-10(28)15-18(33)26(2)25-17(32)11(7-13(20)29)22-19(34)23-12(8-27)16(31)21-3-4-35-5-6-36-9-14(30)24-15;/h10-12,15,27-28H,3-9H2,1-2H3,(H2,20,29)(H,21,31)(H,24,30)(H,25,32)(H2,22,23,34);1H4/t10?,11-,12-,15-;/m1./s1.
What are the key properties of 2-[(5R,10R,14R)-5-(1-hydroxyethyl)-14-(hydroxymethyl)-7-methyl-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide;methane?
2-[(5R,10R,14R)-5-(1-hydroxyethyl)-14-(hydroxymethyl)-7-methyl-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide;methane has a molecular weight of 535.56 g/mol, XLogP of -4.96, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,10R,14R)-5-(1-hydroxyethyl)-14-(hydroxymethyl)-7-methyl-3,6,9,12,15-pentaoxo-1,19-dioxa-4,7,8,11,13,16-hexazacyclohenicos-10-yl]acetamide;methane is sourced from PubChem (CID 158552077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).