(4aS,7aS)-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]-N,4-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide;sulfane

C48H77N9O7S7 — CID 158888839

About (4aS,7aS)-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]-N,4-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide;sulfane

(4aS,7aS)-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]-N,4-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide;sulfane (PubChem CID 158888839) has the molecular formula C48H77N9O7S7 and a molecular weight of 1116.67 g/mol. Its IUPAC name is (4aS,7aS)-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]-N,4-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide;sulfane.

Molecular Properties

• Compound Name: (4aS,7aS)-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]-N,4-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide;sulfane
• PubChem CID: 158888839
• Molecular Formula: C48H77N9O7S7
• Molecular Weight: 1116.67 g/mol
• Exact Mass: 1115.40
• IUPAC Name: (4aS,7aS)-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]-N,4-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-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)N1C[C@@H]3OCCN(C)[C@H]3C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.S.S.S.S.S.S
• InChI: InChI=1S/C48H65N9O7S.6H2S/c1-10-56-37-16-15-30-21-32(37)33(43(56)31-13-11-17-49-41(31)29(4)62-9)23-48(5,6)27-64-46(60)34-14-12-18-57(52-34)45(59)35(22-40-50-36(30)26-65-40)51-44(58)42(28(2)3)54(8)47(61)55-24-38-39(25-55)63-20-19-53(38)7;;;;;;/h11,13,15-17,21,26,28-29,34-35,38-39,42,52H,10,12,14,18-20,22-25,27H2,1-9H3,(H,51,58);6*1H2/t29-,34-,35-,38-,39-,42-;;;;;;/m0....../s1
• InChIKey: JDYSFHICTPFERP-FVUYUPBASA-N
• XLogP: 5.97
• TPSA: 163.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.67
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-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]-N,4-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide;sulfane?

The IUPAC name of (4aS,7aS)-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]-N,4-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide;sulfane (CID 158888839) is (4aS,7aS)-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]-N,4-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide;sulfane.

What is the SMILES notation for (4aS,7aS)-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]-N,4-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide;sulfane?

The canonical SMILES for (4aS,7aS)-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]-N,4-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-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)N1C[C@@H]3OCCN(C)[C@H]3C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2.S.S.S.S.S.S.

What is the InChIKey of (4aS,7aS)-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]-N,4-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide;sulfane?

The InChIKey is JDYSFHICTPFERP-FVUYUPBASA-N. The full InChI is InChI=1S/C48H65N9O7S.6H2S/c1-10-56-37-16-15-30-21-32(37)33(43(56)31-13-11-17-49-41(31)29(4)62-9)23-48(5,6)27-64-46(60)34-14-12-18-57(52-34)45(59)35(22-40-50-36(30)26-65-40)51-44(58)42(28(2)3)54(8)47(61)55-24-38-39(25-55)63-20-19-53(38)7;;;;;;/h11,13,15-17,21,26,28-29,34-35,38-39,42,52H,10,12,14,18-20,22-25,27H2,1-9H3,(H,51,58);6*1H2/t29-,34-,35-,38-,39-,42-;;;;;;/m0....../s1.

What are the key properties of (4aS,7aS)-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]-N,4-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide;sulfane?

(4aS,7aS)-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]-N,4-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide;sulfane has a molecular weight of 1116.67 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,7aS)-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]-N,4-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide;sulfane is sourced from PubChem (CID 158888839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).