(14S)-19-chloro-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-12,15-dimethyl-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione

C29H41ClN4O5 — CID 133066014

IUPAC(14S)-19-chloro-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-12,15-dimethyl-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
SMILESCCc1noc(C)c1C(=O)N1CCCCOc2ccc(Cl)cc2C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)CCCC1
InChIInChI=1S/C29H41ClN4O5/c1-7-23-25(20(4)39-31-23)28(36)34-15-9-8-14-32(5)29(37)26(19(2)3)33(6)27(35)22-18-21(30)12-13-24(22)38-17-11-10-16-34/h12-13,18-19,26H,7-11,14-17H2,1-6H3/t26-/m0/s1
InChIKeyRMJRMZVXYQVNCK-SANMLTNESA-N
MW561.12 g/mol
LogP4.85
Rot. Bonds3

About (14S)-19-chloro-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-12,15-dimethyl-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione

(14S)-19-chloro-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-12,15-dimethyl-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione (PubChem CID 133066014) has the molecular formula C29H41ClN4O5 and a molecular weight of 561.12 g/mol. Its IUPAC name is (14S)-19-chloro-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-12,15-dimethyl-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione.

Molecular Properties

Compound Name(14S)-19-chloro-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-12,15-dimethyl-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
PubChem CID133066014
Molecular FormulaC29H41ClN4O5
Molecular Weight561.12 g/mol
Exact Mass560.28
IUPAC Name(14S)-19-chloro-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-12,15-dimethyl-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione
SMILESCCc1noc(C)c1C(=O)N1CCCCOc2ccc(Cl)cc2C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)CCCC1
InChIInChI=1S/C29H41ClN4O5/c1-7-23-25(20(4)39-31-23)28(36)34-15-9-8-14-32(5)29(37)26(19(2)3)33(6)27(35)22-18-21(30)12-13-24(22)38-17-11-10-16-34/h12-13,18-19,26H,7-11,14-17H2,1-6H3/t26-/m0/s1
InChIKeyRMJRMZVXYQVNCK-SANMLTNESA-N
XLogP4.85
TPSA96.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.12
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (14S)-19-chloro-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-12,15-dimethyl-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-19-chloro-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-12,15-dimethyl-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione?
The IUPAC name of (14S)-19-chloro-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-12,15-dimethyl-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione (CID 133066014) is (14S)-19-chloro-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-12,15-dimethyl-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione.
What is the SMILES notation for (14S)-19-chloro-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-12,15-dimethyl-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione?
The canonical SMILES for (14S)-19-chloro-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-12,15-dimethyl-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione is CCc1noc(C)c1C(=O)N1CCCCOc2ccc(Cl)cc2C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)CCCC1.
What is the InChIKey of (14S)-19-chloro-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-12,15-dimethyl-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione?
The InChIKey is RMJRMZVXYQVNCK-SANMLTNESA-N. The full InChI is InChI=1S/C29H41ClN4O5/c1-7-23-25(20(4)39-31-23)28(36)34-15-9-8-14-32(5)29(37)26(19(2)3)33(6)27(35)22-18-21(30)12-13-24(22)38-17-11-10-16-34/h12-13,18-19,26H,7-11,14-17H2,1-6H3/t26-/m0/s1.
What are the key properties of (14S)-19-chloro-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-12,15-dimethyl-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione?
(14S)-19-chloro-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-12,15-dimethyl-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione has a molecular weight of 561.12 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-19-chloro-7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-12,15-dimethyl-14-propan-2-yl-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-triene-13,16-dione is sourced from PubChem (CID 133066014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).