(10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid

C38H45N3O5 — CID 67344731

IUPAC(10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCN(Cc1ccccc1)[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1
InChIInChI=1S/C38H45N3O5/c1-38(2,3)46-37(44)39-20-21-40(23-26-12-6-4-7-13-26)29-24-41-32-22-28(36(42)43)18-19-30(32)34(27-14-8-5-9-15-27)35(41)31-16-10-11-17-33(31)45-25-29/h4,6-7,10-13,16-19,22,27,29H,5,8-9,14-15,20-21,23-25H2,1-3H3,(H,39,44)(H,42,43)/t29-/m1/s1
InChIKeyFQFXFXFVELVPEQ-GDLZYMKVSA-N
MW623.79 g/mol
LogP7.84
Rot. Bonds8

About (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid

(10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid (PubChem CID 67344731) has the molecular formula C38H45N3O5 and a molecular weight of 623.79 g/mol. Its IUPAC name is (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid.

Molecular Properties

Compound Name(10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
PubChem CID67344731
Molecular FormulaC38H45N3O5
Molecular Weight623.79 g/mol
Exact Mass623.34
IUPAC Name(10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCN(Cc1ccccc1)[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1
InChIInChI=1S/C38H45N3O5/c1-38(2,3)46-37(44)39-20-21-40(23-26-12-6-4-7-13-26)29-24-41-32-22-28(36(42)43)18-19-30(32)34(27-14-8-5-9-15-27)35(41)31-16-10-11-17-33(31)45-25-29/h4,6-7,10-13,16-19,22,27,29H,5,8-9,14-15,20-21,23-25H2,1-3H3,(H,39,44)(H,42,43)/t29-/m1/s1
InChIKeyFQFXFXFVELVPEQ-GDLZYMKVSA-N
XLogP7.84
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.79
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid 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 (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
The IUPAC name of (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid (CID 67344731) is (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid.
What is the SMILES notation for (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
The canonical SMILES for (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid is CC(C)(C)OC(=O)NCCN(Cc1ccccc1)[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1.
What is the InChIKey of (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
The InChIKey is FQFXFXFVELVPEQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C38H45N3O5/c1-38(2,3)46-37(44)39-20-21-40(23-26-12-6-4-7-13-26)29-24-41-32-22-28(36(42)43)18-19-30(32)34(27-14-8-5-9-15-27)35(41)31-16-10-11-17-33(31)45-25-29/h4,6-7,10-13,16-19,22,27,29H,5,8-9,14-15,20-21,23-25H2,1-3H3,(H,39,44)(H,42,43)/t29-/m1/s1.
What are the key properties of (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
(10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid has a molecular weight of 623.79 g/mol, XLogP of 7.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-10-[benzyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid is sourced from PubChem (CID 67344731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).