4-[3-carboxypropyl-[[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-7,17,31,34,39,40,41,42,43-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]amino]butanoic acid

C57H59N13O12S6 — CID 158362239

IUPAC4-[3-carboxypropyl-[[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-7,17,31,34,39,40,41,42,43-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]amino]butanoic acid
SMILESCNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)N(CCCC(=O)O)CCCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)CC(=O)c2nc1sc2C
InChIInChI=1S/C57H59N13O12S6/c1-27(2)31-19-37(71)44-28(3)87-55(68-44)33(20-40(72)58-4)61-49(79)35-24-83-51(63-35)30-15-16-32(53-65-39(26-86-53)66-57(81)70(17-9-13-42(74)75)18-10-14-43(76)77)60-45(30)34-23-84-54(62-34)36-25-85-56(64-36)47(48(78)29-11-7-6-8-12-29)67-41(73)21-59-50(80)46-38(22-82-5)88-52(31)69-46/h6-8,11-12,15-16,23-27,31,33,47-48,78H,9-10,13-14,17-22H2,1-5H3,(H,58,72)(H,59,80)(H,61,79)(H,66,81)(H,67,73)(H,74,75)(H,76,77)/t31-,33-,47-,48-/m0/s1
InChIKeyGTPMVFMFHJRWTM-QWINTOPRSA-N
MW1310.58 g/mol
LogP8.76
Rot. Bonds17

About 4-[3-carboxypropyl-[[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-7,17,31,34,39,40,41,42,43-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]amino]butanoic acid

4-[3-carboxypropyl-[[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-7,17,31,34,39,40,41,42,43-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]amino]butanoic acid (PubChem CID 158362239) has the molecular formula C57H59N13O12S6 and a molecular weight of 1310.58 g/mol. Its IUPAC name is 4-[3-carboxypropyl-[[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-7,17,31,34,39,40,41,42,43-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]amino]butanoic acid.

Molecular Properties

Compound Name4-[3-carboxypropyl-[[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-7,17,31,34,39,40,41,42,43-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]amino]butanoic acid
PubChem CID158362239
Molecular FormulaC57H59N13O12S6
Molecular Weight1310.58 g/mol
Exact Mass1309.27
IUPAC Name4-[3-carboxypropyl-[[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-7,17,31,34,39,40,41,42,43-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]amino]butanoic acid
SMILESCNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)N(CCCC(=O)O)CCCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)CC(=O)c2nc1sc2C
InChIInChI=1S/C57H59N13O12S6/c1-27(2)31-19-37(71)44-28(3)87-55(68-44)33(20-40(72)58-4)61-49(79)35-24-83-51(63-35)30-15-16-32(53-65-39(26-86-53)66-57(81)70(17-9-13-42(74)75)18-10-14-43(76)77)60-45(30)34-23-84-54(62-34)36-25-85-56(64-36)47(48(78)29-11-7-6-8-12-29)67-41(73)21-59-50(80)46-38(22-82-5)88-52(31)69-46/h6-8,11-12,15-16,23-27,31,33,47-48,78H,9-10,13-14,17-22H2,1-5H3,(H,58,72)(H,59,80)(H,61,79)(H,66,81)(H,67,73)(H,74,75)(H,76,77)/t31-,33-,47-,48-/m0/s1
InChIKeyGTPMVFMFHJRWTM-QWINTOPRSA-N
XLogP8.76
TPSA360.10 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001310.58
LogP ≤ 58.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Analyze 4-[3-carboxypropyl-[[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-7,17,31,34,39,40,41,42,43-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]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-carboxypropyl-[[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-7,17,31,34,39,40,41,42,43-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]amino]butanoic acid?
The IUPAC name of 4-[3-carboxypropyl-[[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-7,17,31,34,39,40,41,42,43-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]amino]butanoic acid (CID 158362239) is 4-[3-carboxypropyl-[[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-7,17,31,34,39,40,41,42,43-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]amino]butanoic acid.
What is the SMILES notation for 4-[3-carboxypropyl-[[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-7,17,31,34,39,40,41,42,43-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]amino]butanoic acid?
The canonical SMILES for 4-[3-carboxypropyl-[[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-7,17,31,34,39,40,41,42,43-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]amino]butanoic acid is CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)N(CCCC(=O)O)CCCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)CC(=O)c2nc1sc2C.
What is the InChIKey of 4-[3-carboxypropyl-[[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-7,17,31,34,39,40,41,42,43-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]amino]butanoic acid?
The InChIKey is GTPMVFMFHJRWTM-QWINTOPRSA-N. The full InChI is InChI=1S/C57H59N13O12S6/c1-27(2)31-19-37(71)44-28(3)87-55(68-44)33(20-40(72)58-4)61-49(79)35-24-83-51(63-35)30-15-16-32(53-65-39(26-86-53)66-57(81)70(17-9-13-42(74)75)18-10-14-43(76)77)60-45(30)34-23-84-54(62-34)36-25-85-56(64-36)47(48(78)29-11-7-6-8-12-29)67-41(73)21-59-50(80)46-38(22-82-5)88-52(31)69-46/h6-8,11-12,15-16,23-27,31,33,47-48,78H,9-10,13-14,17-22H2,1-5H3,(H,58,72)(H,59,80)(H,61,79)(H,66,81)(H,67,73)(H,74,75)(H,76,77)/t31-,33-,47-,48-/m0/s1.
What are the key properties of 4-[3-carboxypropyl-[[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-7,17,31,34,39,40,41,42,43-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]amino]butanoic acid?
4-[3-carboxypropyl-[[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-7,17,31,34,39,40,41,42,43-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]amino]butanoic acid has a molecular weight of 1310.58 g/mol, XLogP of 8.76, 17 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carboxypropyl-[[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-7,17,31,34,39,40,41,42,43-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]amino]butanoic acid is sourced from PubChem (CID 158362239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).