benzyl (2S,3aS,7aS)-2-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(8S)-8-[4-[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane

C108H150N14O21S12 — CID 157213112

About benzyl (2S,3aS,7aS)-2-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(8S)-8-[4-[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane

benzyl (2S,3aS,7aS)-2-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(8S)-8-[4-[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane (PubChem CID 157213112) has the molecular formula C108H150N14O21S12 and a molecular weight of 2365.27 g/mol. Its IUPAC name is benzyl (2S,3aS,7aS)-2-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(8S)-8-[4-[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane.

Molecular Properties

• Compound Name: benzyl (2S,3aS,7aS)-2-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(8S)-8-[4-[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
• PubChem CID: 157213112
• Molecular Formula: C108H150N14O21S12
• Molecular Weight: 2365.27 g/mol
• Exact Mass: 2362.77
• IUPAC Name: benzyl (2S,3aS,7aS)-2-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(8S)-8-[4-[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C1=NC=C(c3ccc4cc(-c5ccc6c(=O)[nH]c([C@@H]7C[C@@H]8CCCC[C@@H]8N7C(=O)OCc7ccccc7)nc6c5)ccc4c3)C1)OCCO2)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C1=NC=C(c3ccc4cc(-c5ccc6c(=O)[nH]c([C@@H]7C[C@@H]8CCCC[C@@H]8N7C(=O)[C@@H](NC(=O)OC)C(C)C)nc6c5)ccc4c3)C1)OCCO2)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.S.S.S.S.S.S.S.S.S.S.S.S
• InChI: InChI=1S/C51H54N6O8.C50H59N7O9.C7H13NO4.12H2S/c1-30(2)45(54-49(60)62-3)48(59)56-29-51(64-19-20-65-51)26-44(56)41-24-38(27-52-41)35-16-15-32-21-34(14-13-33(32)22-35)36-17-18-39-40(23-36)53-46(55-47(39)58)43-25-37-11-7-8-12-42(37)57(43)50(61)63-28-31-9-5-4-6-10-31;1-27(2)42(53-48(61)63-5)46(59)56-26-50(65-17-18-66-50)24-41(56)38-22-35(25-51-38)32-14-13-29-19-31(12-11-30(29)20-32)33-15-16-36-37(21-33)52-44(55-45(36)58)40-23-34-9-7-8-10-39(34)57(40)47(60)43(28(3)4)54-49(62)64-6;1-4(2)5(6(9)10)8-7(11)12-3;;;;;;;;;;;;/h4-6,9-10,13-18,21-23,27,30,37,42-45H,7-8,11-12,19-20,24-26,28-29H2,1-3H3,(H,54,60)(H,53,55,58);11-16,19-21,25,27-28,34,39-43H,7-10,17-18,22-24,26H2,1-6H3,(H,53,61)(H,54,62)(H,52,55,58);4-5H,1-3H3,(H,8,11)(H,9,10);12*1H2/t37-,42-,43-,44-,45-;34-,39-,40-,41-,42-,43-;5-;;;;;;;;;;;;/m000............/s1
• InChIKey: ASCOKXWLKBVIFG-UCPDEQMVSA-N
• XLogP: 16.97
• TPSA: 434.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2365.27
LogP ≤ 5	16.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3aS,7aS)-2-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(8S)-8-[4-[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The IUPAC name of benzyl (2S,3aS,7aS)-2-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(8S)-8-[4-[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane (CID 157213112) is benzyl (2S,3aS,7aS)-2-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(8S)-8-[4-[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane.

What is the SMILES notation for benzyl (2S,3aS,7aS)-2-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(8S)-8-[4-[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The canonical SMILES for benzyl (2S,3aS,7aS)-2-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(8S)-8-[4-[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane is COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C1=NC=C(c3ccc4cc(-c5ccc6c(=O)[nH]c([C@@H]7C[C@@H]8CCCC[C@@H]8N7C(=O)OCc7ccccc7)nc6c5)ccc4c3)C1)OCCO2)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(C[C@H]1C1=NC=C(c3ccc4cc(-c5ccc6c(=O)[nH]c([C@@H]7C[C@@H]8CCCC[C@@H]8N7C(=O)[C@@H](NC(=O)OC)C(C)C)nc6c5)ccc4c3)C1)OCCO2)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.S.S.S.S.S.S.S.S.S.S.S.S.

What is the InChIKey of benzyl (2S,3aS,7aS)-2-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(8S)-8-[4-[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

The InChIKey is ASCOKXWLKBVIFG-UCPDEQMVSA-N. The full InChI is InChI=1S/C51H54N6O8.C50H59N7O9.C7H13NO4.12H2S/c1-30(2)45(54-49(60)62-3)48(59)56-29-51(64-19-20-65-51)26-44(56)41-24-38(27-52-41)35-16-15-32-21-34(14-13-33(32)22-35)36-17-18-39-40(23-36)53-46(55-47(39)58)43-25-37-11-7-8-12-42(37)57(43)50(61)63-28-31-9-5-4-6-10-31;1-27(2)42(53-48(61)63-5)46(59)56-26-50(65-17-18-66-50)24-41(56)38-22-35(25-51-38)32-14-13-29-19-31(12-11-30(29)20-32)33-15-16-36-37(21-33)52-44(55-45(36)58)40-23-34-9-7-8-10-39(34)57(40)47(60)43(28(3)4)54-49(62)64-6;1-4(2)5(6(9)10)8-7(11)12-3;;;;;;;;;;;;/h4-6,9-10,13-18,21-23,27,30,37,42-45H,7-8,11-12,19-20,24-26,28-29H2,1-3H3,(H,54,60)(H,53,55,58);11-16,19-21,25,27-28,34,39-43H,7-10,17-18,22-24,26H2,1-6H3,(H,53,61)(H,54,62)(H,52,55,58);4-5H,1-3H3,(H,8,11)(H,9,10);12*1H2/t37-,42-,43-,44-,45-;34-,39-,40-,41-,42-,43-;5-;;;;;;;;;;;;/m000............/s1.

What are the key properties of benzyl (2S,3aS,7aS)-2-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(8S)-8-[4-[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane?

benzyl (2S,3aS,7aS)-2-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(8S)-8-[4-[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane has a molecular weight of 2365.27 g/mol, XLogP of 16.97, 22 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,3aS,7aS)-2-[7-[6-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(8S)-8-[4-[6-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-4-oxo-3H-quinazolin-7-yl]naphthalen-2-yl]-3H-pyrrol-2-yl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane is sourced from PubChem (CID 157213112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).