(3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone

C29H47N5O8 — CID 46934590

IUPAC(3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C[C@H]2CO2)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O
InChIInChI=1S/C29H47N5O8/c1-8-17(4)23-28(39)33(7)24(16(2)3)29(40)32(6)18(5)25(36)30-12-11-22(35)42-21(14-19-15-41-19)27(38)34-13-9-10-20(34)26(37)31-23/h16-21,23-24H,8-15H2,1-7H3,(H,30,36)(H,31,37)/t17-,18-,19-,20-,21+,23-,24-/m0/s1
InChIKeyNIAYGGCQOYIHAF-OHOJESAGSA-N
MW593.72 g/mol
LogP0.06
Rot. Bonds5

About (3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone

(3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone (PubChem CID 46934590) has the molecular formula C29H47N5O8 and a molecular weight of 593.72 g/mol. Its IUPAC name is (3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone.

Molecular Properties

Compound Name(3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
PubChem CID46934590
Molecular FormulaC29H47N5O8
Molecular Weight593.72 g/mol
Exact Mass593.34
IUPAC Name(3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C[C@H]2CO2)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O
InChIInChI=1S/C29H47N5O8/c1-8-17(4)23-28(39)33(7)24(16(2)3)29(40)32(6)18(5)25(36)30-12-11-22(35)42-21(14-19-15-41-19)27(38)34-13-9-10-20(34)26(37)31-23/h16-21,23-24H,8-15H2,1-7H3,(H,30,36)(H,31,37)/t17-,18-,19-,20-,21+,23-,24-/m0/s1
InChIKeyNIAYGGCQOYIHAF-OHOJESAGSA-N
XLogP0.06
TPSA157.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.72
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?
The IUPAC name of (3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone (CID 46934590) is (3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone.
What is the SMILES notation for (3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?
The canonical SMILES for (3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C[C@H]2CO2)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O.
What is the InChIKey of (3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?
The InChIKey is NIAYGGCQOYIHAF-OHOJESAGSA-N. The full InChI is InChI=1S/C29H47N5O8/c1-8-17(4)23-28(39)33(7)24(16(2)3)29(40)32(6)18(5)25(36)30-12-11-22(35)42-21(14-19-15-41-19)27(38)34-13-9-10-20(34)26(37)31-23/h16-21,23-24H,8-15H2,1-7H3,(H,30,36)(H,31,37)/t17-,18-,19-,20-,21+,23-,24-/m0/s1.
What are the key properties of (3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?
(3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone has a molecular weight of 593.72 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14-trimethyl-3-[[(2S)-oxiran-2-yl]methyl]-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone is sourced from PubChem (CID 46934590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).