3-[(dimethylamino)methyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide;sulfane

C48H75N9O7S5 — CID 159492703

About 3-[(dimethylamino)methyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide;sulfane

3-[(dimethylamino)methyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide;sulfane (PubChem CID 159492703) has the molecular formula C48H75N9O7S5 and a molecular weight of 1050.52 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide;sulfane.

Molecular Properties

• Compound Name: 3-[(dimethylamino)methyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide;sulfane
• PubChem CID: 159492703
• Molecular Formula: C48H75N9O7S5
• Molecular Weight: 1050.52 g/mol
• Exact Mass: 1049.44
• IUPAC Name: 3-[(dimethylamino)methyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide;sulfane
• SMILES: CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CC(CN(C)C)(OC)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.S.S.S.S
• InChI: InChI=1S/C48H67N9O7S.4H2S/c1-12-56-38-18-17-31-21-33(38)34(42(56)32-15-13-19-49-40(32)30(4)62-10)23-47(5,6)28-64-45(60)35-16-14-20-57(52-35)44(59)36(22-39-50-37(31)24-65-39)51-43(58)41(29(2)3)54(9)46(61)55-26-48(27-55,63-11)25-53(7)8;;;;/h13,15,17-19,21,24,29-30,35-36,41,52H,12,14,16,20,22-23,25-28H2,1-11H3,(H,51,58);4*1H2/t30-,35-,36-,41-;;;;/m0..../s1
• InChIKey: LYJWVDULNZNQGW-SLGYHWPZSA-N
• XLogP: 5.99
• TPSA: 163.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.52
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide;sulfane?

The IUPAC name of 3-[(dimethylamino)methyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide;sulfane (CID 159492703) is 3-[(dimethylamino)methyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide;sulfane.

What is the SMILES notation for 3-[(dimethylamino)methyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide;sulfane?

The canonical SMILES for 3-[(dimethylamino)methyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide;sulfane is CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CC(CN(C)C)(OC)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.S.S.S.S.

What is the InChIKey of 3-[(dimethylamino)methyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide;sulfane?

The InChIKey is LYJWVDULNZNQGW-SLGYHWPZSA-N. The full InChI is InChI=1S/C48H67N9O7S.4H2S/c1-12-56-38-18-17-31-21-33(38)34(42(56)32-15-13-19-49-40(32)30(4)62-10)23-47(5,6)28-64-45(60)35-16-14-20-57(52-35)44(59)36(22-39-50-37(31)24-65-39)51-43(58)41(29(2)3)54(9)46(61)55-26-48(27-55,63-11)25-53(7)8;;;;/h13,15,17-19,21,24,29-30,35-36,41,52H,12,14,16,20,22-23,25-28H2,1-11H3,(H,51,58);4*1H2/t30-,35-,36-,41-;;;;/m0..../s1.

What are the key properties of 3-[(dimethylamino)methyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide;sulfane?

3-[(dimethylamino)methyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide;sulfane has a molecular weight of 1050.52 g/mol, XLogP of 5.99, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(dimethylamino)methyl]-N-[(2S)-1-[[(7S,13S)-21-ethyl-20-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.12,5.19,13.022,26]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methylazetidine-1-carboxamide;sulfane is sourced from PubChem (CID 159492703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).