1-[2-[2-[18-(2-amino-2-oxoethyl)-35-benzyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide

C52H47N15O8S6 — CID 88929889

About 1-[2-[2-[18-(2-amino-2-oxoethyl)-35-benzyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide

1-[2-[2-[18-(2-amino-2-oxoethyl)-35-benzyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 88929889) has the molecular formula C52H47N15O8S6 and a molecular weight of 1202.45 g/mol. Its IUPAC name is 1-[2-[2-[18-(2-amino-2-oxoethyl)-35-benzyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[2-[18-(2-amino-2-oxoethyl)-35-benzyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 88929889
• Molecular Formula: C52H47N15O8S6
• Molecular Weight: 1202.45 g/mol
• Exact Mass: 1201.21
• IUPAC Name: 1-[2-[2-[18-(2-amino-2-oxoethyl)-35-benzyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)C1NC(=O)c2csc(n2)C(CC(N)=O)NC(=O)c2csc(n2)-c2ccc(-c3nc(C4N=C(C(=O)N5CCCC5C(N)=O)CO4)cs3)nc2-c2csc(n2)-c2csc(n2)C(Cc2ccccc2)NC(=O)CNC(=O)c2csc1n2
• InChI: InChI=1S/C52H47N15O8S6/c1-23(2)39-51-63-31(18-81-51)42(71)55-15-38(69)56-27(13-24-7-4-3-5-8-24)48-65-35(22-80-48)50-60-30(17-77-50)40-25(46-61-32(19-76-46)43(72)58-28(14-37(53)68)49-62-33(20-78-49)44(73)66-39)10-11-26(57-40)47-64-34(21-79-47)45-59-29(16-75-45)52(74)67-12-6-9-36(67)41(54)70/h3-5,7-8,10-11,17-23,27-28,36,39,45H,6,9,12-16H2,1-2H3,(H2,53,68)(H2,54,70)(H,55,71)(H,56,69)(H,58,72)(H,66,73)
• InChIKey: SHCPAIGWVUTCSI-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 334.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 9
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1202.45
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[18-(2-amino-2-oxoethyl)-35-benzyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[2-[18-(2-amino-2-oxoethyl)-35-benzyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide (CID 88929889) is 1-[2-[2-[18-(2-amino-2-oxoethyl)-35-benzyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[2-[18-(2-amino-2-oxoethyl)-35-benzyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[2-[18-(2-amino-2-oxoethyl)-35-benzyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide is CC(C)C1NC(=O)c2csc(n2)C(CC(N)=O)NC(=O)c2csc(n2)-c2ccc(-c3nc(C4N=C(C(=O)N5CCCC5C(N)=O)CO4)cs3)nc2-c2csc(n2)-c2csc(n2)C(Cc2ccccc2)NC(=O)CNC(=O)c2csc1n2.

What is the InChIKey of 1-[2-[2-[18-(2-amino-2-oxoethyl)-35-benzyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is SHCPAIGWVUTCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H47N15O8S6/c1-23(2)39-51-63-31(18-81-51)42(71)55-15-38(69)56-27(13-24-7-4-3-5-8-24)48-65-35(22-80-48)50-60-30(17-77-50)40-25(46-61-32(19-76-46)43(72)58-28(14-37(53)68)49-62-33(20-78-49)44(73)66-39)10-11-26(57-40)47-64-34(21-79-47)45-59-29(16-75-45)52(74)67-12-6-9-36(67)41(54)70/h3-5,7-8,10-11,17-23,27-28,36,39,45H,6,9,12-16H2,1-2H3,(H2,53,68)(H2,54,70)(H,55,71)(H,56,69)(H,58,72)(H,66,73).

What are the key properties of 1-[2-[2-[18-(2-amino-2-oxoethyl)-35-benzyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide?

1-[2-[2-[18-(2-amino-2-oxoethyl)-35-benzyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 1202.45 g/mol, XLogP of 6.05, 9 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[18-(2-amino-2-oxoethyl)-35-benzyl-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]-2,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 88929889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).