3-[(3R,5S)-5-(2-carboxyethyl)-1-[[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]carbamoyl]piperidin-3-yl]propanoic acid

C59H62N14O12S6 — CID 42622984

IUPAC3-[(3R,5S)-5-(2-carboxyethyl)-1-[[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]carbamoyl]piperidin-3-yl]propanoic acid
SMILESCNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)N4C[C@H](CCC(=O)O)C[C@H](CCC(=O)O)C4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C
InChIInChI=1S/C59H62N14O12S6/c1-27(2)44-58-72-47(38(91-58)22-85-5)51(82)61-19-41(75)69-48(49(80)31-9-7-6-8-10-31)57-66-37(25-88-57)55-64-35(23-87-55)46-32(53-65-36(24-86-53)50(81)63-34(18-40(74)60-4)56-71-45(28(3)90-56)52(83)70-44)13-14-33(62-46)54-67-39(26-89-54)68-59(84)73-20-29(11-15-42(76)77)17-30(21-73)12-16-43(78)79/h6-10,13-14,23-27,29-30,34,44,48-49,80H,11-12,15-22H2,1-5H3,(H,60,74)(H,61,82)(H,63,81)(H,68,84)(H,69,75)(H,70,83)(H,76,77)(H,78,79)/t29-,30+,34-,44-,48-,49-/m0/s1
InChIKeyVOUZOYXEWOOUCK-ULOWTQQZSA-N
MW1351.63 g/mol
LogP8.51
Rot. Bonds15

About 3-[(3R,5S)-5-(2-carboxyethyl)-1-[[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]carbamoyl]piperidin-3-yl]propanoic acid

3-[(3R,5S)-5-(2-carboxyethyl)-1-[[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]carbamoyl]piperidin-3-yl]propanoic acid (PubChem CID 42622984) has the molecular formula C59H62N14O12S6 and a molecular weight of 1351.63 g/mol. Its IUPAC name is 3-[(3R,5S)-5-(2-carboxyethyl)-1-[[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]carbamoyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,5S)-5-(2-carboxyethyl)-1-[[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]carbamoyl]piperidin-3-yl]propanoic acid
PubChem CID42622984
Molecular FormulaC59H62N14O12S6
Molecular Weight1351.63 g/mol
Exact Mass1350.30
IUPAC Name3-[(3R,5S)-5-(2-carboxyethyl)-1-[[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]carbamoyl]piperidin-3-yl]propanoic acid
SMILESCNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)N4C[C@H](CCC(=O)O)C[C@H](CCC(=O)O)C4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C
InChIInChI=1S/C59H62N14O12S6/c1-27(2)44-58-72-47(38(91-58)22-85-5)51(82)61-19-41(75)69-48(49(80)31-9-7-6-8-10-31)57-66-37(25-88-57)55-64-35(23-87-55)46-32(53-65-36(24-86-53)50(81)63-34(18-40(74)60-4)56-71-45(28(3)90-56)52(83)70-44)13-14-33(62-46)54-67-39(26-89-54)68-59(84)73-20-29(11-15-42(76)77)17-30(21-73)12-16-43(78)79/h6-10,13-14,23-27,29-30,34,44,48-49,80H,11-12,15-22H2,1-5H3,(H,60,74)(H,61,82)(H,63,81)(H,68,84)(H,69,75)(H,70,83)(H,76,77)(H,78,79)/t29-,30+,34-,44-,48-,49-/m0/s1
InChIKeyVOUZOYXEWOOUCK-ULOWTQQZSA-N
XLogP8.51
TPSA372.13 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001351.63
LogP ≤ 58.51
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Analyze 3-[(3R,5S)-5-(2-carboxyethyl)-1-[[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]carbamoyl]piperidin-3-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-5-(2-carboxyethyl)-1-[[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]carbamoyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,5S)-5-(2-carboxyethyl)-1-[[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]carbamoyl]piperidin-3-yl]propanoic acid (CID 42622984) is 3-[(3R,5S)-5-(2-carboxyethyl)-1-[[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]carbamoyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,5S)-5-(2-carboxyethyl)-1-[[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]carbamoyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,5S)-5-(2-carboxyethyl)-1-[[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]carbamoyl]piperidin-3-yl]propanoic acid is CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)N4C[C@H](CCC(=O)O)C[C@H](CCC(=O)O)C4)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C.
What is the InChIKey of 3-[(3R,5S)-5-(2-carboxyethyl)-1-[[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]carbamoyl]piperidin-3-yl]propanoic acid?
The InChIKey is VOUZOYXEWOOUCK-ULOWTQQZSA-N. The full InChI is InChI=1S/C59H62N14O12S6/c1-27(2)44-58-72-47(38(91-58)22-85-5)51(82)61-19-41(75)69-48(49(80)31-9-7-6-8-10-31)57-66-37(25-88-57)55-64-35(23-87-55)46-32(53-65-36(24-86-53)50(81)63-34(18-40(74)60-4)56-71-45(28(3)90-56)52(83)70-44)13-14-33(62-46)54-67-39(26-89-54)68-59(84)73-20-29(11-15-42(76)77)17-30(21-73)12-16-43(78)79/h6-10,13-14,23-27,29-30,34,44,48-49,80H,11-12,15-22H2,1-5H3,(H,60,74)(H,61,82)(H,63,81)(H,68,84)(H,69,75)(H,70,83)(H,76,77)(H,78,79)/t29-,30+,34-,44-,48-,49-/m0/s1.
What are the key properties of 3-[(3R,5S)-5-(2-carboxyethyl)-1-[[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]carbamoyl]piperidin-3-yl]propanoic acid?
3-[(3R,5S)-5-(2-carboxyethyl)-1-[[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]carbamoyl]piperidin-3-yl]propanoic acid has a molecular weight of 1351.63 g/mol, XLogP of 8.51, 15 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5S)-5-(2-carboxyethyl)-1-[[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]carbamoyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 42622984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).