2,3-dimethyl-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-N-[3-[(3S,25S)-7,8,32,33-tetramethyl-5,10,18,23,30,35-hexaoxo-25-pentyl-20,21-bis(phenylmethoxy)-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]propyl]benzamide

C75H90N10O10S2 — CID 129302842

About 2,3-dimethyl-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-N-[3-[(3S,25S)-7,8,32,33-tetramethyl-5,10,18,23,30,35-hexaoxo-25-pentyl-20,21-bis(phenylmethoxy)-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]propyl]benzamide

2,3-dimethyl-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-N-[3-[(3S,25S)-7,8,32,33-tetramethyl-5,10,18,23,30,35-hexaoxo-25-pentyl-20,21-bis(phenylmethoxy)-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]propyl]benzamide (PubChem CID 129302842) has the molecular formula C75H90N10O10S2 and a molecular weight of 1355.74 g/mol. Its IUPAC name is 2,3-dimethyl-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-N-[3-[(3S,25S)-7,8,32,33-tetramethyl-5,10,18,23,30,35-hexaoxo-25-pentyl-20,21-bis(phenylmethoxy)-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 2,3-dimethyl-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-N-[3-[(3S,25S)-7,8,32,33-tetramethyl-5,10,18,23,30,35-hexaoxo-25-pentyl-20,21-bis(phenylmethoxy)-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]propyl]benzamide
• PubChem CID: 129302842
• Molecular Formula: C75H90N10O10S2
• Molecular Weight: 1355.74 g/mol
• Exact Mass: 1354.63
• IUPAC Name: 2,3-dimethyl-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-N-[3-[(3S,25S)-7,8,32,33-tetramethyl-5,10,18,23,30,35-hexaoxo-25-pentyl-20,21-bis(phenylmethoxy)-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]propyl]benzamide
• SMILES: CCCCC[C@H]1CN2CCNC(=O)c3ccc(c(C)c3C)C(=O)NCCN(CCNC(=O)c3ccc(c(C)c3C)C(=O)N[C@@H](CCCNC(=O)c3ccc(C(=O)N4CCSC4=S)c(C)c3C)C2)CCNC(=O)c2ccc(c(OCc3ccccc3)c2OCc2ccccc2)C(=O)N1
• InChI: InChI=1S/C75H90N10O10S2/c1-8-9-12-22-55-43-84-40-36-79-70(89)58-25-24-57(47(2)48(58)3)68(87)77-33-37-83(39-35-80-71(90)63-30-31-64(73(92)82-55)66(95-46-54-20-15-11-16-21-54)65(63)94-45-53-18-13-10-14-19-53)38-34-78-69(88)59-26-27-61(50(5)49(59)4)72(91)81-56(44-84)23-17-32-76-67(86)60-28-29-62(52(7)51(60)6)74(93)85-41-42-97-75(85)96/h10-11,13-16,18-21,24-31,55-56H,8-9,12,17,22-23,32-46H2,1-7H3,(H,76,86)(H,77,87)(H,78,88)(H,79,89)(H,80,90)(H,81,91)(H,82,92)/t55-,56-/m0/s1
• InChIKey: ADBVMUKCCHRAPH-ATMVKLMESA-N
• XLogP: 9.11
• TPSA: 248.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1355.74
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-N-[3-[(3S,25S)-7,8,32,33-tetramethyl-5,10,18,23,30,35-hexaoxo-25-pentyl-20,21-bis(phenylmethoxy)-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]propyl]benzamide?

The IUPAC name of 2,3-dimethyl-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-N-[3-[(3S,25S)-7,8,32,33-tetramethyl-5,10,18,23,30,35-hexaoxo-25-pentyl-20,21-bis(phenylmethoxy)-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]propyl]benzamide (CID 129302842) is 2,3-dimethyl-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-N-[3-[(3S,25S)-7,8,32,33-tetramethyl-5,10,18,23,30,35-hexaoxo-25-pentyl-20,21-bis(phenylmethoxy)-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]propyl]benzamide.

What is the SMILES notation for 2,3-dimethyl-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-N-[3-[(3S,25S)-7,8,32,33-tetramethyl-5,10,18,23,30,35-hexaoxo-25-pentyl-20,21-bis(phenylmethoxy)-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]propyl]benzamide?

The canonical SMILES for 2,3-dimethyl-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-N-[3-[(3S,25S)-7,8,32,33-tetramethyl-5,10,18,23,30,35-hexaoxo-25-pentyl-20,21-bis(phenylmethoxy)-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]propyl]benzamide is CCCCC[C@H]1CN2CCNC(=O)c3ccc(c(C)c3C)C(=O)NCCN(CCNC(=O)c3ccc(c(C)c3C)C(=O)N[C@@H](CCCNC(=O)c3ccc(C(=O)N4CCSC4=S)c(C)c3C)C2)CCNC(=O)c2ccc(c(OCc3ccccc3)c2OCc2ccccc2)C(=O)N1.

What is the InChIKey of 2,3-dimethyl-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-N-[3-[(3S,25S)-7,8,32,33-tetramethyl-5,10,18,23,30,35-hexaoxo-25-pentyl-20,21-bis(phenylmethoxy)-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]propyl]benzamide?

The InChIKey is ADBVMUKCCHRAPH-ATMVKLMESA-N. The full InChI is InChI=1S/C75H90N10O10S2/c1-8-9-12-22-55-43-84-40-36-79-70(89)58-25-24-57(47(2)48(58)3)68(87)77-33-37-83(39-35-80-71(90)63-30-31-64(73(92)82-55)66(95-46-54-20-15-11-16-21-54)65(63)94-45-53-18-13-10-14-19-53)38-34-78-69(88)59-26-27-61(50(5)49(59)4)72(91)81-56(44-84)23-17-32-76-67(86)60-28-29-62(52(7)51(60)6)74(93)85-41-42-97-75(85)96/h10-11,13-16,18-21,24-31,55-56H,8-9,12,17,22-23,32-46H2,1-7H3,(H,76,86)(H,77,87)(H,78,88)(H,79,89)(H,80,90)(H,81,91)(H,82,92)/t55-,56-/m0/s1.

What are the key properties of 2,3-dimethyl-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-N-[3-[(3S,25S)-7,8,32,33-tetramethyl-5,10,18,23,30,35-hexaoxo-25-pentyl-20,21-bis(phenylmethoxy)-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]propyl]benzamide?

2,3-dimethyl-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-N-[3-[(3S,25S)-7,8,32,33-tetramethyl-5,10,18,23,30,35-hexaoxo-25-pentyl-20,21-bis(phenylmethoxy)-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]propyl]benzamide has a molecular weight of 1355.74 g/mol, XLogP of 9.11, 16 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethyl-4-(2-sulfanylidene-1,3-thiazolidine-3-carbonyl)-N-[3-[(3S,25S)-7,8,32,33-tetramethyl-5,10,18,23,30,35-hexaoxo-25-pentyl-20,21-bis(phenylmethoxy)-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]propyl]benzamide is sourced from PubChem (CID 129302842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).