N-benzyl-2-[[7-(4-methoxyphenyl)-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanamide

C30H31N5O4S2 — CID 3466071

IUPACN-benzyl-2-[[7-(4-methoxyphenyl)-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-n2c(=O)c3c4c(sc3n3c(SC(C)C(=O)NCc5ccccc5)nnc23)COC(C(C)C)C4)cc1
InChIInChI=1S/C30H31N5O4S2/c1-17(2)23-14-22-24(16-39-23)41-28-25(22)27(37)34(20-10-12-21(38-4)13-11-20)29-32-33-30(35(28)29)40-18(3)26(36)31-15-19-8-6-5-7-9-19/h5-13,17-18,23H,14-16H2,1-4H3,(H,31,36)
InChIKeyCAOHITLBQKSZKF-UHFFFAOYSA-N
MW589.74 g/mol
LogP5.00
Rot. Bonds8

About N-benzyl-2-[[7-(4-methoxyphenyl)-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanamide

N-benzyl-2-[[7-(4-methoxyphenyl)-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanamide (PubChem CID 3466071) has the molecular formula C30H31N5O4S2 and a molecular weight of 589.74 g/mol. Its IUPAC name is N-benzyl-2-[[7-(4-methoxyphenyl)-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-benzyl-2-[[7-(4-methoxyphenyl)-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanamide
PubChem CID3466071
Molecular FormulaC30H31N5O4S2
Molecular Weight589.74 g/mol
Exact Mass589.18
IUPAC NameN-benzyl-2-[[7-(4-methoxyphenyl)-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-n2c(=O)c3c4c(sc3n3c(SC(C)C(=O)NCc5ccccc5)nnc23)COC(C(C)C)C4)cc1
InChIInChI=1S/C30H31N5O4S2/c1-17(2)23-14-22-24(16-39-23)41-28-25(22)27(37)34(20-10-12-21(38-4)13-11-20)29-32-33-30(35(28)29)40-18(3)26(36)31-15-19-8-6-5-7-9-19/h5-13,17-18,23H,14-16H2,1-4H3,(H,31,36)
InChIKeyCAOHITLBQKSZKF-UHFFFAOYSA-N
XLogP5.00
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.74
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-benzyl-2-[[7-(4-methoxyphenyl)-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanamide with MolForge

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Launch Full Analysis

Related Compounds

(12S)-7-(4-methoxyphenyl)-3-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 51382486
3-ethylsulfanyl-7-(4-methoxyphenyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 3319947
methyl 2-[(8-oxo-7-phenyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl)sulfanyl]acetate
CID 3640565
(12R)-7-(4-methylphenyl)-3-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]sulfanyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 1391172
3-methyl-7-phenyl-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 659649
methyl (2R)-2-[[(12R)-4-(4-methoxyphenyl)-3-oxo-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate
CID 1388181
N-benzyl-2-[[(12S)-8-oxo-7-(2-phenylethyl)-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetamide
CID 1402602
methyl 2-[[(12R)-7-benzyl-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetate
CID 25418859
methyl (2S)-2-[[(12R)-3-oxo-4-phenyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate
CID 1394343
ethyl 2-[[(12R)-7-(3-methylphenyl)-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetate
CID 1394422
2-[[(12S)-7-(3-methylphenyl)-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]-N-[(2S)-1-phenylpropan-2-yl]acetamide
CID 2196895
ethyl 2-[[(12R)-7-benzyl-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetate
CID 1393225

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[7-(4-methoxyphenyl)-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanamide?
The IUPAC name of N-benzyl-2-[[7-(4-methoxyphenyl)-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanamide (CID 3466071) is N-benzyl-2-[[7-(4-methoxyphenyl)-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-benzyl-2-[[7-(4-methoxyphenyl)-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-benzyl-2-[[7-(4-methoxyphenyl)-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanamide is COc1ccc(-n2c(=O)c3c4c(sc3n3c(SC(C)C(=O)NCc5ccccc5)nnc23)COC(C(C)C)C4)cc1.
What is the InChIKey of N-benzyl-2-[[7-(4-methoxyphenyl)-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanamide?
The InChIKey is CAOHITLBQKSZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4S2/c1-17(2)23-14-22-24(16-39-23)41-28-25(22)27(37)34(20-10-12-21(38-4)13-11-20)29-32-33-30(35(28)29)40-18(3)26(36)31-15-19-8-6-5-7-9-19/h5-13,17-18,23H,14-16H2,1-4H3,(H,31,36).
What are the key properties of N-benzyl-2-[[7-(4-methoxyphenyl)-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanamide?
N-benzyl-2-[[7-(4-methoxyphenyl)-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanamide has a molecular weight of 589.74 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[7-(4-methoxyphenyl)-8-oxo-12-propan-2-yl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 3466071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).