4-[2-(3-carboxypropyl)-1-[2-[(18S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]imidazol-4-yl]-4-oxobutanoic acid

C59H57N13O12S6 — CID 148923932

About 4-[2-(3-carboxypropyl)-1-[2-[(18S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]imidazol-4-yl]-4-oxobutanoic acid

4-[2-(3-carboxypropyl)-1-[2-[(18S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]imidazol-4-yl]-4-oxobutanoic acid (PubChem CID 148923932) has the molecular formula C59H57N13O12S6 and a molecular weight of 1332.59 g/mol. Its IUPAC name is 4-[2-(3-carboxypropyl)-1-[2-[(18S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]imidazol-4-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-(3-carboxypropyl)-1-[2-[(18S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]imidazol-4-yl]-4-oxobutanoic acid
• PubChem CID: 148923932
• Molecular Formula: C59H57N13O12S6
• Molecular Weight: 1332.59 g/mol
• Exact Mass: 1331.26
• IUPAC Name: 4-[2-(3-carboxypropyl)-1-[2-[(18S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]imidazol-4-yl]-4-oxobutanoic acid
• SMILES: CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(-n4cc(C(=O)CCC(=O)O)nc4CCCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)C(C(C)C)CC(=O)c2nc1sc2C
• InChI: InChI=1S/C59H57N13O12S6/c1-27(2)31-18-39(74)47-28(3)89-58(70-47)33(19-43(75)60-4)64-52(82)36-24-85-54(66-36)30-14-15-32(56-68-42(26-88-56)72-21-34(38(73)16-17-46(79)80)62-41(72)12-9-13-45(77)78)63-48(30)35-23-86-57(65-35)37-25-87-59(67-37)50(51(81)29-10-7-6-8-11-29)69-44(76)20-61-53(83)49-40(22-84-5)90-55(31)71-49/h6-8,10-11,14-15,21,23-27,31,33,50-51,81H,9,12-13,16-20,22H2,1-5H3,(H,60,75)(H,61,83)(H,64,82)(H,69,76)(H,77,78)(H,79,80)/t31?,33-,50-,51-/m0/s1
• InChIKey: PKPUUJJEZPVPFM-XNXUKLABSA-N
• XLogP: 8.84
• TPSA: 362.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1332.59
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-carboxypropyl)-1-[2-[(18S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]imidazol-4-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[2-(3-carboxypropyl)-1-[2-[(18S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]imidazol-4-yl]-4-oxobutanoic acid (CID 148923932) is 4-[2-(3-carboxypropyl)-1-[2-[(18S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]imidazol-4-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-(3-carboxypropyl)-1-[2-[(18S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]imidazol-4-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[2-(3-carboxypropyl)-1-[2-[(18S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]imidazol-4-yl]-4-oxobutanoic acid is CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(-n4cc(C(=O)CCC(=O)O)nc4CCCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)C(C(C)C)CC(=O)c2nc1sc2C.

What is the InChIKey of 4-[2-(3-carboxypropyl)-1-[2-[(18S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]imidazol-4-yl]-4-oxobutanoic acid?

The InChIKey is PKPUUJJEZPVPFM-XNXUKLABSA-N. The full InChI is InChI=1S/C59H57N13O12S6/c1-27(2)31-18-39(74)47-28(3)89-58(70-47)33(19-43(75)60-4)64-52(82)36-24-85-54(66-36)30-14-15-32(56-68-42(26-88-56)72-21-34(38(73)16-17-46(79)80)62-41(72)12-9-13-45(77)78)63-48(30)35-23-86-57(65-35)37-25-87-59(67-37)50(51(81)29-10-7-6-8-11-29)69-44(76)20-61-53(83)49-40(22-84-5)90-55(31)71-49/h6-8,10-11,14-15,21,23-27,31,33,50-51,81H,9,12-13,16-20,22H2,1-5H3,(H,60,75)(H,61,83)(H,64,82)(H,69,76)(H,77,78)(H,79,80)/t31?,33-,50-,51-/m0/s1.

What are the key properties of 4-[2-(3-carboxypropyl)-1-[2-[(18S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]imidazol-4-yl]-4-oxobutanoic acid?

4-[2-(3-carboxypropyl)-1-[2-[(18S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]imidazol-4-yl]-4-oxobutanoic acid has a molecular weight of 1332.59 g/mol, XLogP of 8.84, 17 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3-carboxypropyl)-1-[2-[(18S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[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]imidazol-4-yl]-4-oxobutanoic acid is sourced from PubChem (CID 148923932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).