(14S)-16-amino-10,14-dicyclohexyl-2-oxa-10,15,17,20-tetrazatetracyclo[13.5.3.13,7.018,22]tetracosa-1(20),3,5,7(24),16,18,21-heptaen-11-one

C31H41N5O2 — CID 24745771

IUPAC(14S)-16-amino-10,14-dicyclohexyl-2-oxa-10,15,17,20-tetrazatetracyclo[13.5.3.13,7.018,22]tetracosa-1(20),3,5,7(24),16,18,21-heptaen-11-one
SMILESNC1=Nc2cnc3cc2CN1[C@H](C1CCCCC1)CCC(=O)N(C1CCCCC1)CCc1cccc(c1)O3
InChIInChI=1S/C31H41N5O2/c32-31-34-27-20-33-29-19-24(27)21-36(31)28(23-9-3-1-4-10-23)14-15-30(37)35(25-11-5-2-6-12-25)17-16-22-8-7-13-26(18-22)38-29/h7-8,13,18-20,23,25,28H,1-6,9-12,14-17,21H2,(H2,32,34)/t28-/m0/s1
InChIKeyYEMBMUVUIMRSES-NDEPHWFRSA-N
MW515.70 g/mol
LogP6.08
Rot. Bonds2

About (14S)-16-amino-10,14-dicyclohexyl-2-oxa-10,15,17,20-tetrazatetracyclo[13.5.3.13,7.018,22]tetracosa-1(20),3,5,7(24),16,18,21-heptaen-11-one

(14S)-16-amino-10,14-dicyclohexyl-2-oxa-10,15,17,20-tetrazatetracyclo[13.5.3.13,7.018,22]tetracosa-1(20),3,5,7(24),16,18,21-heptaen-11-one (PubChem CID 24745771) has the molecular formula C31H41N5O2 and a molecular weight of 515.70 g/mol. Its IUPAC name is (14S)-16-amino-10,14-dicyclohexyl-2-oxa-10,15,17,20-tetrazatetracyclo[13.5.3.13,7.018,22]tetracosa-1(20),3,5,7(24),16,18,21-heptaen-11-one.

Molecular Properties

Compound Name(14S)-16-amino-10,14-dicyclohexyl-2-oxa-10,15,17,20-tetrazatetracyclo[13.5.3.13,7.018,22]tetracosa-1(20),3,5,7(24),16,18,21-heptaen-11-one
PubChem CID24745771
Molecular FormulaC31H41N5O2
Molecular Weight515.70 g/mol
Exact Mass515.33
IUPAC Name(14S)-16-amino-10,14-dicyclohexyl-2-oxa-10,15,17,20-tetrazatetracyclo[13.5.3.13,7.018,22]tetracosa-1(20),3,5,7(24),16,18,21-heptaen-11-one
SMILESNC1=Nc2cnc3cc2CN1[C@H](C1CCCCC1)CCC(=O)N(C1CCCCC1)CCc1cccc(c1)O3
InChIInChI=1S/C31H41N5O2/c32-31-34-27-20-33-29-19-24(27)21-36(31)28(23-9-3-1-4-10-23)14-15-30(37)35(25-11-5-2-6-12-25)17-16-22-8-7-13-26(18-22)38-29/h7-8,13,18-20,23,25,28H,1-6,9-12,14-17,21H2,(H2,32,34)/t28-/m0/s1
InChIKeyYEMBMUVUIMRSES-NDEPHWFRSA-N
XLogP6.08
TPSA84.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (14S)-16-amino-10,14-dicyclohexyl-2-oxa-10,15,17,20-tetrazatetracyclo[13.5.3.13,7.018,22]tetracosa-1(20),3,5,7(24),16,18,21-heptaen-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (14S)-16-amino-10,14-dicyclohexyl-2-oxa-10,15,17,20-tetrazatetracyclo[13.5.3.13,7.018,22]tetracosa-1(20),3,5,7(24),16,18,21-heptaen-11-one?
The IUPAC name of (14S)-16-amino-10,14-dicyclohexyl-2-oxa-10,15,17,20-tetrazatetracyclo[13.5.3.13,7.018,22]tetracosa-1(20),3,5,7(24),16,18,21-heptaen-11-one (CID 24745771) is (14S)-16-amino-10,14-dicyclohexyl-2-oxa-10,15,17,20-tetrazatetracyclo[13.5.3.13,7.018,22]tetracosa-1(20),3,5,7(24),16,18,21-heptaen-11-one.
What is the SMILES notation for (14S)-16-amino-10,14-dicyclohexyl-2-oxa-10,15,17,20-tetrazatetracyclo[13.5.3.13,7.018,22]tetracosa-1(20),3,5,7(24),16,18,21-heptaen-11-one?
The canonical SMILES for (14S)-16-amino-10,14-dicyclohexyl-2-oxa-10,15,17,20-tetrazatetracyclo[13.5.3.13,7.018,22]tetracosa-1(20),3,5,7(24),16,18,21-heptaen-11-one is NC1=Nc2cnc3cc2CN1[C@H](C1CCCCC1)CCC(=O)N(C1CCCCC1)CCc1cccc(c1)O3.
What is the InChIKey of (14S)-16-amino-10,14-dicyclohexyl-2-oxa-10,15,17,20-tetrazatetracyclo[13.5.3.13,7.018,22]tetracosa-1(20),3,5,7(24),16,18,21-heptaen-11-one?
The InChIKey is YEMBMUVUIMRSES-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H41N5O2/c32-31-34-27-20-33-29-19-24(27)21-36(31)28(23-9-3-1-4-10-23)14-15-30(37)35(25-11-5-2-6-12-25)17-16-22-8-7-13-26(18-22)38-29/h7-8,13,18-20,23,25,28H,1-6,9-12,14-17,21H2,(H2,32,34)/t28-/m0/s1.
What are the key properties of (14S)-16-amino-10,14-dicyclohexyl-2-oxa-10,15,17,20-tetrazatetracyclo[13.5.3.13,7.018,22]tetracosa-1(20),3,5,7(24),16,18,21-heptaen-11-one?
(14S)-16-amino-10,14-dicyclohexyl-2-oxa-10,15,17,20-tetrazatetracyclo[13.5.3.13,7.018,22]tetracosa-1(20),3,5,7(24),16,18,21-heptaen-11-one has a molecular weight of 515.70 g/mol, XLogP of 6.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-16-amino-10,14-dicyclohexyl-2-oxa-10,15,17,20-tetrazatetracyclo[13.5.3.13,7.018,22]tetracosa-1(20),3,5,7(24),16,18,21-heptaen-11-one is sourced from PubChem (CID 24745771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).