Question 1

What is the IUPAC name of methyl N-[(2S,8S)-18-[4-[(2S,8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]phenyl]-7-oxo-10,15-dioxa-6,24,25-triazatetracyclo[20.2.1.02,6.016,21]pentacosa-1(24),16(21),17,19,22-pentaen-8-yl]carbamate;sulfane?

Accepted Answer

The IUPAC name of methyl N-[(2S,8S)-18-[4-[(2S,8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]phenyl]-7-oxo-10,15-dioxa-6,24,25-triazatetracyclo[20.2.1.02,6.016,21]pentacosa-1(24),16(21),17,19,22-pentaen-8-yl]carbamate;sulfane (CID 158317064) is methyl N-[(2S,8S)-18-[4-[(2S,8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]phenyl]-7-oxo-10,15-dioxa-6,24,25-triazatetracyclo[20.2.1.02,6.016,21]pentacosa-1(24),16(21),17,19,22-pentaen-8-yl]carbamate;sulfane.

Question 2

What is the SMILES notation for methyl N-[(2S,8S)-18-[4-[(2S,8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]phenyl]-7-oxo-10,15-dioxa-6,24,25-triazatetracyclo[20.2.1.02,6.016,21]pentacosa-1(24),16(21),17,19,22-pentaen-8-yl]carbamate;sulfane?

Accepted Answer

The canonical SMILES for methyl N-[(2S,8S)-18-[4-[(2S,8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]phenyl]-7-oxo-10,15-dioxa-6,24,25-triazatetracyclo[20.2.1.02,6.016,21]pentacosa-1(24),16(21),17,19,22-pentaen-8-yl]carbamate;sulfane is COC(=O)N[C@H]1COCCCCOc2cc(-c3ccc(-c4cc5c6nc([nH]c6c4)[C@@H]4CCCN4C(=O)[C@@H](C)CCCCC5)cc3)ccc2-c2cnc([nH]2)[C@@H]2CCCN2C1=O.S.S.S.S.

Question 3

What is the InChIKey of methyl N-[(2S,8S)-18-[4-[(2S,8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]phenyl]-7-oxo-10,15-dioxa-6,24,25-triazatetracyclo[20.2.1.02,6.016,21]pentacosa-1(24),16(21),17,19,22-pentaen-8-yl]carbamate;sulfane?

Accepted Answer

The InChIKey is GOJRQCFNCOWCML-KBVHSCOZSA-N. The full InChI is InChI=1S/C47H55N7O6.4H2S/c1-29-10-4-3-5-11-33-24-34(25-36-42(33)52-44(49-36)40-13-9-20-53(40)45(29)55)31-16-14-30(15-17-31)32-18-19-35-37-27-48-43(50-37)39-12-8-21-54(39)46(56)38(51-47(57)58-2)28-59-22-6-7-23-60-41(35)26-32;;;;/h14-19,24-27,29,38-40H,3-13,20-23,28H2,1-2H3,(H,48,50)(H,49,52)(H,51,57);4*1H2/t29-,38-,39-,40-;;;;/m0..../s1.

Question 4

What are the key properties of methyl N-[(2S,8S)-18-[4-[(2S,8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]phenyl]-7-oxo-10,15-dioxa-6,24,25-triazatetracyclo[20.2.1.02,6.016,21]pentacosa-1(24),16(21),17,19,22-pentaen-8-yl]carbamate;sulfane?

Accepted Answer

methyl N-[(2S,8S)-18-[4-[(2S,8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]phenyl]-7-oxo-10,15-dioxa-6,24,25-triazatetracyclo[20.2.1.02,6.016,21]pentacosa-1(24),16(21),17,19,22-pentaen-8-yl]carbamate;sulfane has a molecular weight of 950.33 g/mol, XLogP of 8.73, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for methyl N-[(2S,8S)-18-[4-[(2S,8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]phenyl]-7-oxo-10,15-dioxa-6,24,25-triazatetracyclo[20.2.1.02,6.016,21]pentacosa-1(24),16(21),17,19,22-pentaen-8-yl]carbamate;sulfane is sourced from PubChem (CID 158317064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	methyl N-[(2S,8S)-18-[4-[(2S,8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]phenyl]-7-oxo-10,15-dioxa-6,24,25-triazatetracyclo[20.2.1.02,6.016,21]pentacosa-1(24),16(21),17,19,22-pentaen-8-yl]carbamate;sulfane
PubChem CID	158317064
Molecular Formula	C47H63N7O6S4
Molecular Weight	950.33 g/mol
Exact Mass	949.37
IUPAC Name	methyl N-[(2S,8S)-18-[4-[(2S,8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]phenyl]-7-oxo-10,15-dioxa-6,24,25-triazatetracyclo[20.2.1.02,6.016,21]pentacosa-1(24),16(21),17,19,22-pentaen-8-yl]carbamate;sulfane
SMILES	COC(=O)N[C@H]1COCCCCOc2cc(-c3ccc(-c4cc5c6nc([nH]c6c4)[C@@H]4CCCN4C(=O)[C@@H](C)CCCCC5)cc3)ccc2-c2cnc([nH]2)[C@@H]2CCCN2C1=O.S.S.S.S
InChI	InChI=1S/C47H55N7O6.4H2S/c1-29-10-4-3-5-11-33-24-34(25-36-42(33)52-44(49-36)40-13-9-20-53(40)45(29)55)31-16-14-30(15-17-31)32-18-19-35-37-27-48-43(50-37)39-12-8-21-54(39)46(56)38(51-47(57)58-2)28-59-22-6-7-23-60-41(35)26-32;;;;/h14-19,24-27,29,38-40H,3-13,20-23,28H2,1-2H3,(H,48,50)(H,49,52)(H,51,57);4*1H2/t29-,38-,39-,40-;;;;/m0..../s1
InChIKey	GOJRQCFNCOWCML-KBVHSCOZSA-N
XLogP	8.73
TPSA	154.77 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	3
Heavy Atoms	64
Complexity	—

Rule	Value
MW ≤ 500	950.33
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

methyl N-[(2S,8S)-18-[4-[(2S,8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]phenyl]-7-oxo-10,15-dioxa-6,24,25-triazatetracyclo[20.2.1.02,6.016,21]pentacosa-1(24),16(21),17,19,22-pentaen-8-yl]carbamate;sulfane

About methyl N-[(2S,8S)-18-[4-[(2S,8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]phenyl]-7-oxo-10,15-dioxa-6,24,25-triazatetracyclo[20.2.1.02,6.016,21]pentacosa-1(24),16(21),17,19,22-pentaen-8-yl]carbamate;sulfane

Molecular Properties

Lipinski Rule of Five

Analyze methyl N-[(2S,8S)-18-[4-[(2S,8S)-8-methyl-7-oxo-6,20,21-triazatetracyclo[16.2.1.02,6.014,19]henicosa-1(20),14(19),15,17-tetraen-16-yl]phenyl]-7-oxo-10,15-dioxa-6,24,25-triazatetracyclo[20.2.1.02,6.016,21]pentacosa-1(24),16(21),17,19,22-pentaen-8-yl]carbamate;sulfane with MolForge

Related Compounds

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