(14S)-20-acetyl-14,15-dimethyl-23-propan-2-yl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione

C28H42N4O3 — CID 167671407

IUPAC(14S)-20-acetyl-14,15-dimethyl-23-propan-2-yl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione
SMILESCC(=O)c1nn2c3c(cc(C(C)C)cc13)CCCCCCCCCCNC(=O)[C@H](C)N(C)C(=O)C2
InChIInChI=1S/C28H42N4O3/c1-19(2)23-16-22-14-12-10-8-6-7-9-11-13-15-29-28(35)20(3)31(5)25(34)18-32-27(22)24(17-23)26(30-32)21(4)33/h16-17,19-20H,6-15,18H2,1-5H3,(H,29,35)/t20-/m0/s1
InChIKeyFXDRLNZTQXRKGD-FQEVSTJZSA-N
MW482.67 g/mol
LogP5.00
Rot. Bonds2

About (14S)-20-acetyl-14,15-dimethyl-23-propan-2-yl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione

(14S)-20-acetyl-14,15-dimethyl-23-propan-2-yl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione (PubChem CID 167671407) has the molecular formula C28H42N4O3 and a molecular weight of 482.67 g/mol. Its IUPAC name is (14S)-20-acetyl-14,15-dimethyl-23-propan-2-yl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione.

Molecular Properties

Compound Name(14S)-20-acetyl-14,15-dimethyl-23-propan-2-yl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione
PubChem CID167671407
Molecular FormulaC28H42N4O3
Molecular Weight482.67 g/mol
Exact Mass482.33
IUPAC Name(14S)-20-acetyl-14,15-dimethyl-23-propan-2-yl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione
SMILESCC(=O)c1nn2c3c(cc(C(C)C)cc13)CCCCCCCCCCNC(=O)[C@H](C)N(C)C(=O)C2
InChIInChI=1S/C28H42N4O3/c1-19(2)23-16-22-14-12-10-8-6-7-9-11-13-15-29-28(35)20(3)31(5)25(34)18-32-27(22)24(17-23)26(30-32)21(4)33/h16-17,19-20H,6-15,18H2,1-5H3,(H,29,35)/t20-/m0/s1
InChIKeyFXDRLNZTQXRKGD-FQEVSTJZSA-N
XLogP5.00
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (14S)-20-acetyl-14,15-dimethyl-23-propan-2-yl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-20-acetyl-14,15-dimethyl-23-propan-2-yl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione?
The IUPAC name of (14S)-20-acetyl-14,15-dimethyl-23-propan-2-yl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione (CID 167671407) is (14S)-20-acetyl-14,15-dimethyl-23-propan-2-yl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione.
What is the SMILES notation for (14S)-20-acetyl-14,15-dimethyl-23-propan-2-yl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione?
The canonical SMILES for (14S)-20-acetyl-14,15-dimethyl-23-propan-2-yl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione is CC(=O)c1nn2c3c(cc(C(C)C)cc13)CCCCCCCCCCNC(=O)[C@H](C)N(C)C(=O)C2.
What is the InChIKey of (14S)-20-acetyl-14,15-dimethyl-23-propan-2-yl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione?
The InChIKey is FXDRLNZTQXRKGD-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H42N4O3/c1-19(2)23-16-22-14-12-10-8-6-7-9-11-13-15-29-28(35)20(3)31(5)25(34)18-32-27(22)24(17-23)26(30-32)21(4)33/h16-17,19-20H,6-15,18H2,1-5H3,(H,29,35)/t20-/m0/s1.
What are the key properties of (14S)-20-acetyl-14,15-dimethyl-23-propan-2-yl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione?
(14S)-20-acetyl-14,15-dimethyl-23-propan-2-yl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione has a molecular weight of 482.67 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-20-acetyl-14,15-dimethyl-23-propan-2-yl-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione is sourced from PubChem (CID 167671407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).