(1S)-5,5-diethyl-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-9-methyl-3-oxo-10-oxa-2,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-7,11(16),12,14-tetraene-14-carboxamide

C29H34N4O5 — CID 163222455

IUPAC(1S)-5,5-diethyl-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-9-methyl-3-oxo-10-oxa-2,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-7,11(16),12,14-tetraene-14-carboxamide
SMILESCCC1(CC)CC(=O)N2C(=NC3(C)Oc4ccc(C(=O)N[C@@H]5c6ccccc6OC(C)(C)[C@H]5O)cc4[C@H]23)N1
InChIInChI=1S/C29H34N4O5/c1-6-29(7-2)15-21(34)33-23-18-14-16(12-13-20(18)38-28(23,5)31-26(33)32-29)25(36)30-22-17-10-8-9-11-19(17)37-27(3,4)24(22)35/h8-14,22-24,35H,6-7,15H2,1-5H3,(H,30,36)(H,31,32)/t22-,23+,24+,28?/m1/s1
InChIKeyPPBTVMVWFAZPSA-MXQWMIFFSA-N
MW518.61 g/mol
LogP3.59
Rot. Bonds4

About (1S)-5,5-diethyl-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-9-methyl-3-oxo-10-oxa-2,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-7,11(16),12,14-tetraene-14-carboxamide

(1S)-5,5-diethyl-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-9-methyl-3-oxo-10-oxa-2,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-7,11(16),12,14-tetraene-14-carboxamide (PubChem CID 163222455) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is (1S)-5,5-diethyl-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-9-methyl-3-oxo-10-oxa-2,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-7,11(16),12,14-tetraene-14-carboxamide.

Molecular Properties

Compound Name(1S)-5,5-diethyl-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-9-methyl-3-oxo-10-oxa-2,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-7,11(16),12,14-tetraene-14-carboxamide
PubChem CID163222455
Molecular FormulaC29H34N4O5
Molecular Weight518.61 g/mol
Exact Mass518.25
IUPAC Name(1S)-5,5-diethyl-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-9-methyl-3-oxo-10-oxa-2,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-7,11(16),12,14-tetraene-14-carboxamide
SMILESCCC1(CC)CC(=O)N2C(=NC3(C)Oc4ccc(C(=O)N[C@@H]5c6ccccc6OC(C)(C)[C@H]5O)cc4[C@H]23)N1
InChIInChI=1S/C29H34N4O5/c1-6-29(7-2)15-21(34)33-23-18-14-16(12-13-20(18)38-28(23,5)31-26(33)32-29)25(36)30-22-17-10-8-9-11-19(17)37-27(3,4)24(22)35/h8-14,22-24,35H,6-7,15H2,1-5H3,(H,30,36)(H,31,32)/t22-,23+,24+,28?/m1/s1
InChIKeyPPBTVMVWFAZPSA-MXQWMIFFSA-N
XLogP3.59
TPSA112.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S)-5,5-diethyl-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-9-methyl-3-oxo-10-oxa-2,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-7,11(16),12,14-tetraene-14-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-5,5-diethyl-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-9-methyl-3-oxo-10-oxa-2,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-7,11(16),12,14-tetraene-14-carboxamide?
The IUPAC name of (1S)-5,5-diethyl-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-9-methyl-3-oxo-10-oxa-2,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-7,11(16),12,14-tetraene-14-carboxamide (CID 163222455) is (1S)-5,5-diethyl-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-9-methyl-3-oxo-10-oxa-2,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-7,11(16),12,14-tetraene-14-carboxamide.
What is the SMILES notation for (1S)-5,5-diethyl-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-9-methyl-3-oxo-10-oxa-2,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-7,11(16),12,14-tetraene-14-carboxamide?
The canonical SMILES for (1S)-5,5-diethyl-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-9-methyl-3-oxo-10-oxa-2,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-7,11(16),12,14-tetraene-14-carboxamide is CCC1(CC)CC(=O)N2C(=NC3(C)Oc4ccc(C(=O)N[C@@H]5c6ccccc6OC(C)(C)[C@H]5O)cc4[C@H]23)N1.
What is the InChIKey of (1S)-5,5-diethyl-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-9-methyl-3-oxo-10-oxa-2,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-7,11(16),12,14-tetraene-14-carboxamide?
The InChIKey is PPBTVMVWFAZPSA-MXQWMIFFSA-N. The full InChI is InChI=1S/C29H34N4O5/c1-6-29(7-2)15-21(34)33-23-18-14-16(12-13-20(18)38-28(23,5)31-26(33)32-29)25(36)30-22-17-10-8-9-11-19(17)37-27(3,4)24(22)35/h8-14,22-24,35H,6-7,15H2,1-5H3,(H,30,36)(H,31,32)/t22-,23+,24+,28?/m1/s1.
What are the key properties of (1S)-5,5-diethyl-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-9-methyl-3-oxo-10-oxa-2,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-7,11(16),12,14-tetraene-14-carboxamide?
(1S)-5,5-diethyl-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-9-methyl-3-oxo-10-oxa-2,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-7,11(16),12,14-tetraene-14-carboxamide has a molecular weight of 518.61 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5,5-diethyl-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-9-methyl-3-oxo-10-oxa-2,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-7,11(16),12,14-tetraene-14-carboxamide is sourced from PubChem (CID 163222455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).