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

C21H37N7O9 — CID 122544605

IUPAC2-[(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
SMILESCCC(C)[C@@H]1NC(=O)COCCOCCNC(=O)[C@H](C(C)O)NC(=O)N[C@@H](CC(N)=O)C(=O)NNC1=O
InChIInChI=1S/C21H37N7O9/c1-4-11(2)16-20(34)28-27-18(32)13(9-14(22)30)24-21(35)26-17(12(3)29)19(33)23-5-6-36-7-8-37-10-15(31)25-16/h11-13,16-17,29H,4-10H2,1-3H3,(H2,22,30)(H,23,33)(H,25,31)(H,27,32)(H,28,34)(H2,24,26,35)/t11?,12?,13-,16-,17-/m0/s1
InChIKeyWNDACCLOFLRPDX-QHMZMSKQSA-N
MW531.57 g/mol
LogP-3.88
Rot. Bonds5

About 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

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 (PubChem CID 122544605) has the molecular formula C21H37N7O9 and a molecular weight of 531.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID122544605
Molecular FormulaC21H37N7O9
Molecular Weight531.57 g/mol
Exact Mass531.27
IUPAC Name2-[(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
SMILESCCC(C)[C@@H]1NC(=O)COCCOCCNC(=O)[C@H](C(C)O)NC(=O)N[C@@H](CC(N)=O)C(=O)NNC1=O
InChIInChI=1S/C21H37N7O9/c1-4-11(2)16-20(34)28-27-18(32)13(9-14(22)30)24-21(35)26-17(12(3)29)19(33)23-5-6-36-7-8-37-10-15(31)25-16/h11-13,16-17,29H,4-10H2,1-3H3,(H2,22,30)(H,23,33)(H,25,31)(H,27,32)(H,28,34)(H2,24,26,35)/t11?,12?,13-,16-,17-/m0/s1
InChIKeyWNDACCLOFLRPDX-QHMZMSKQSA-N
XLogP-3.88
TPSA239.31 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.57
LogP ≤ 5-3.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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
(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
2-[(2R,5R)-5-[(2R)-butan-2-yl]-3,6-dioxopiperazin-2-yl]acetamide
CID 163061596
(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
(3R)-3-butan-2-ylpiperazine-2,5-dione
CID 77105669
(3R)-3-[(2S)-butan-2-yl]piperazine-2,5-dione
CID 129365875
2-[11-[2-[(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)amino]-1-hydroxyethyl]-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-8-yl]acetamide
CID 54223417
(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-(12S,17S)-12,17-di(propan-2-yl)-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone
CID 101211203
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4R,7S,16S)-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-10-[(1R)-1-hydroxyethyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
CID 50990144

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)[C@@H]1NC(=O)COCCOCCNC(=O)[C@H](C(C)O)NC(=O)N[C@@H](CC(N)=O)C(=O)NNC1=O.
What is the InChIKey of 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?
The InChIKey is WNDACCLOFLRPDX-QHMZMSKQSA-N. The full InChI is InChI=1S/C21H37N7O9/c1-4-11(2)16-20(34)28-27-18(32)13(9-14(22)30)24-21(35)26-17(12(3)29)19(33)23-5-6-36-7-8-37-10-15(31)25-16/h11-13,16-17,29H,4-10H2,1-3H3,(H2,22,30)(H,23,33)(H,25,31)(H,27,32)(H,28,34)(H2,24,26,35)/t11?,12?,13-,16-,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 531.57 g/mol, XLogP of -3.88, 5 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122544605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).