(2S)-2-hydroxy-2-[(3S,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetamide

C32H56N4O8 — CID 135029671

IUPAC(2S)-2-hydroxy-2-[(3S,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetamide
SMILESCC(C)CCCCCCCCCCC[C@@H](C)[C@@H]1OC(=O)[C@H]([C@H](O)C(N)=O)NC(=O)CN(C)C(=O)/C=C/[C@@H](CO)NC(=O)[C@H]1C
InChIInChI=1S/C32H56N4O8/c1-21(2)15-13-11-9-7-6-8-10-12-14-16-22(3)29-23(4)31(42)34-24(20-37)17-18-26(39)36(5)19-25(38)35-27(32(43)44-29)28(40)30(33)41/h17-18,21-24,27-29,37,40H,6-16,19-20H2,1-5H3,(H2,33,41)(H,34,42)(H,35,38)/b18-17+/t22-,23+,24+,27+,28+,29+/m1/s1
InChIKeyQKUAPDTZLLQRCJ-OWZSFUALSA-N
MW624.82 g/mol
LogP1.95
Rot. Bonds16

About (2S)-2-hydroxy-2-[(3S,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetamide

(2S)-2-hydroxy-2-[(3S,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetamide (PubChem CID 135029671) has the molecular formula C32H56N4O8 and a molecular weight of 624.82 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-[(3S,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-[(3S,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetamide
PubChem CID135029671
Molecular FormulaC32H56N4O8
Molecular Weight624.82 g/mol
Exact Mass624.41
IUPAC Name(2S)-2-hydroxy-2-[(3S,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetamide
SMILESCC(C)CCCCCCCCCCC[C@@H](C)[C@@H]1OC(=O)[C@H]([C@H](O)C(N)=O)NC(=O)CN(C)C(=O)/C=C/[C@@H](CO)NC(=O)[C@H]1C
InChIInChI=1S/C32H56N4O8/c1-21(2)15-13-11-9-7-6-8-10-12-14-16-22(3)29-23(4)31(42)34-24(20-37)17-18-26(39)36(5)19-25(38)35-27(32(43)44-29)28(40)30(33)41/h17-18,21-24,27-29,37,40H,6-16,19-20H2,1-5H3,(H2,33,41)(H,34,42)(H,35,38)/b18-17+/t22-,23+,24+,27+,28+,29+/m1/s1
InChIKeyQKUAPDTZLLQRCJ-OWZSFUALSA-N
XLogP1.95
TPSA188.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.82
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-hydroxy-2-[(3S,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetamide with MolForge

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Related Compounds

methyl (2R)-2-hydroxy-2-[(3R,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetate
CID 127032052
2-(15-hexadecan-2-yl-7,14-dimethyl-11-methylidene-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl)-2-hydroxyacetamide
CID 162815504
(3S,6S,9S,12R,13S)-13-[(2S)-dodecan-2-yl]-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-12-methyl-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 124823253
6-methyl-1-(7-methyloctyl)-3-propan-2-ylpiperazine-2,5-dione
CID 107818513
(6Z,14S,16S,17S)-14-hydroxy-4,14,16-trimethyl-8-methylidene-17-(13-methyltetradecyl)-1-oxa-4,9,12-triazacycloheptadec-6-ene-2,5,10,13,15-pentone
CID 162930843
(2R)-2-[(3S,6S,9S,15S,19S,23E,25E,28S,29S,30R)-6-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-19-hydroxy-15-(hydroxymethyl)-28-methoxy-29-methyl-2,5,8,11,14,17,22-heptaoxo-30-[(2S)-pentan-2-yl]-3-propan-2-yl-1-oxa-4,7,10,13,16,21-hexazacyclotriaconta-23,25-dien-9-yl]propanamide
CID 10941926
3-butan-2-yl-1-(5-methylhexyl)-1,4-diazepane-2,5-dione
CID 115327141
1-(6-methylheptan-2-yl)-3-propan-2-ylpiperazine-2,5-dione
CID 64965166
(2,5-dioxopyrrol-1-yl) 7-methyloctanoate
CID 138576057
2-[(1S,7S,10S,16S,22S,25S,32S)-25-[carboxy(hydroxy)methyl]-10-[3-(diaminomethylideneamino)propyl]-21-hydroxy-32-[(1R)-1-hydroxyethyl]-16-(hydroxymethyl)-28-(7-methyloctyl)-2,8,11,14,17,23,26,30,33-nonaoxo-27-oxa-3,9,12,15,18,24,31,34-octazatetracyclo[32.3.0.03,7.018,22]heptatriacontan-13-yl]-2-hydroxyacetic acid
CID 177404322
1-methyl-3-(5-methylhexyl)imidazolidin-2-one
CID 167272324
[13-(3-hydroxyhexadecan-2-yl)-12-methyl-2,5,8,11-tetraoxo-9-propan-2-yl-6-(1-sulfooxyethyl)-1-oxa-4,7,10-triazacyclotridec-3-yl]methyl acetate
CID 85254467

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-[(3S,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetamide?
The IUPAC name of (2S)-2-hydroxy-2-[(3S,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetamide (CID 135029671) is (2S)-2-hydroxy-2-[(3S,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetamide.
What is the SMILES notation for (2S)-2-hydroxy-2-[(3S,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetamide?
The canonical SMILES for (2S)-2-hydroxy-2-[(3S,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetamide is CC(C)CCCCCCCCCCC[C@@H](C)[C@@H]1OC(=O)[C@H]([C@H](O)C(N)=O)NC(=O)CN(C)C(=O)/C=C/[C@@H](CO)NC(=O)[C@H]1C.
What is the InChIKey of (2S)-2-hydroxy-2-[(3S,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetamide?
The InChIKey is QKUAPDTZLLQRCJ-OWZSFUALSA-N. The full InChI is InChI=1S/C32H56N4O8/c1-21(2)15-13-11-9-7-6-8-10-12-14-16-22(3)29-23(4)31(42)34-24(20-37)17-18-26(39)36(5)19-25(38)35-27(32(43)44-29)28(40)30(33)41/h17-18,21-24,27-29,37,40H,6-16,19-20H2,1-5H3,(H2,33,41)(H,34,42)(H,35,38)/b18-17+/t22-,23+,24+,27+,28+,29+/m1/s1.
What are the key properties of (2S)-2-hydroxy-2-[(3S,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetamide?
(2S)-2-hydroxy-2-[(3S,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetamide has a molecular weight of 624.82 g/mol, XLogP of 1.95, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-[(3S,9E,11S,14S,15S)-11-(hydroxymethyl)-7,14-dimethyl-15-[(2R)-14-methylpentadecan-2-yl]-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]acetamide is sourced from PubChem (CID 135029671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).