3-[3-carboxypropyl-[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]carbamoyl]cyclobutane-1-carboxylic acid

C58H58N12O12S6 — CID 157128817

IUPAC3-[3-carboxypropyl-[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]carbamoyl]cyclobutane-1-carboxylic acid
SMILESCNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCC(=O)O)C(=O)C4CC(C(=O)O)C4)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
InChIInChI=1S/C58H58N12O12S6/c1-26(2)32-18-38(71)44-27(3)87-55(68-44)34(19-41(72)59-4)62-49(77)36-23-83-51(64-36)31-13-14-33(53-66-40(25-86-53)70(15-9-12-43(74)75)57(79)29-16-30(17-29)58(80)81)61-45(31)35-22-84-54(63-35)37-24-85-56(65-37)47(48(76)28-10-7-6-8-11-28)67-42(73)20-60-50(78)46-39(21-82-5)88-52(32)69-46/h6-8,10-11,13-14,22-26,29-30,32,34,47-48,76H,9,12,15-21H2,1-5H3,(H,59,72)(H,60,78)(H,62,77)(H,67,73)(H,74,75)(H,80,81)/t29?,30?,32?,34-,47-,48-/m0/s1
InChIKeyAIUVVPTVRAJJLJ-DSSRMHPHSA-N
MW1307.58 g/mol
LogP8.51
Rot. Bonds15

About 3-[3-carboxypropyl-[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]carbamoyl]cyclobutane-1-carboxylic acid

3-[3-carboxypropyl-[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]carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 157128817) has the molecular formula C58H58N12O12S6 and a molecular weight of 1307.58 g/mol. Its IUPAC name is 3-[3-carboxypropyl-[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]carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-carboxypropyl-[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]carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID157128817
Molecular FormulaC58H58N12O12S6
Molecular Weight1307.58 g/mol
Exact Mass1306.26
IUPAC Name3-[3-carboxypropyl-[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]carbamoyl]cyclobutane-1-carboxylic acid
SMILESCNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCC(=O)O)C(=O)C4CC(C(=O)O)C4)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
InChIInChI=1S/C58H58N12O12S6/c1-26(2)32-18-38(71)44-27(3)87-55(68-44)34(19-41(72)59-4)62-49(77)36-23-83-51(64-36)31-13-14-33(53-66-40(25-86-53)70(15-9-12-43(74)75)57(79)29-16-30(17-29)58(80)81)61-45(31)35-22-84-54(63-35)37-24-85-56(65-37)47(48(76)28-10-7-6-8-11-28)67-42(73)20-60-50(78)46-39(21-82-5)88-52(32)69-46/h6-8,10-11,13-14,22-26,29-30,32,34,47-48,76H,9,12,15-21H2,1-5H3,(H,59,72)(H,60,78)(H,62,77)(H,67,73)(H,74,75)(H,80,81)/t29?,30?,32?,34-,47-,48-/m0/s1
InChIKeyAIUVVPTVRAJJLJ-DSSRMHPHSA-N
XLogP8.51
TPSA348.07 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001307.58
LogP ≤ 58.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Analyze 3-[3-carboxypropyl-[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]carbamoyl]cyclobutane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-carboxypropyl-[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]carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[3-carboxypropyl-[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]carbamoyl]cyclobutane-1-carboxylic acid (CID 157128817) is 3-[3-carboxypropyl-[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]carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[3-carboxypropyl-[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]carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[3-carboxypropyl-[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]carbamoyl]cyclobutane-1-carboxylic acid is CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(N(CCCC(=O)O)C(=O)C4CC(C(=O)O)C4)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 3-[3-carboxypropyl-[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]carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is AIUVVPTVRAJJLJ-DSSRMHPHSA-N. The full InChI is InChI=1S/C58H58N12O12S6/c1-26(2)32-18-38(71)44-27(3)87-55(68-44)34(19-41(72)59-4)62-49(77)36-23-83-51(64-36)31-13-14-33(53-66-40(25-86-53)70(15-9-12-43(74)75)57(79)29-16-30(17-29)58(80)81)61-45(31)35-22-84-54(63-35)37-24-85-56(65-37)47(48(76)28-10-7-6-8-11-28)67-42(73)20-60-50(78)46-39(21-82-5)88-52(32)69-46/h6-8,10-11,13-14,22-26,29-30,32,34,47-48,76H,9,12,15-21H2,1-5H3,(H,59,72)(H,60,78)(H,62,77)(H,67,73)(H,74,75)(H,80,81)/t29?,30?,32?,34-,47-,48-/m0/s1.
What are the key properties of 3-[3-carboxypropyl-[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]carbamoyl]cyclobutane-1-carboxylic acid?
3-[3-carboxypropyl-[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]carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 1307.58 g/mol, XLogP of 8.51, 15 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-carboxypropyl-[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]carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 157128817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).