(7S,10S,16S,19S,22S,25S,28S)-28-amino-10,19-bis(2-carboxyethyl)-25-(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-22-methyl-9,12,15,18,21,24,27-heptaoxo-2-oxa-5-thia-8,11,14,17,20,23,26-heptazabicyclo[28.2.2]tetratriaconta-1(32),30,33-triene-7-carboxylic acid

C37H52N8O17S — CID 171345881

IUPAC(7S,10S,16S,19S,22S,25S,28S)-28-amino-10,19-bis(2-carboxyethyl)-25-(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-22-methyl-9,12,15,18,21,24,27-heptaoxo-2-oxa-5-thia-8,11,14,17,20,23,26-heptazabicyclo[28.2.2]tetratriaconta-1(32),30,33-triene-7-carboxylic acid
SMILESC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc2ccc(cc2)OCCSC[C@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIInChI=1S/C37H52N8O17S/c1-17-31(54)42-23(8-10-28(50)51)34(57)45-30(18(2)46)36(59)39-15-26(47)41-22(7-9-27(48)49)33(56)44-25(37(60)61)16-63-12-11-62-20-5-3-19(4-6-20)13-21(38)32(55)43-24(14-29(52)53)35(58)40-17/h3-6,17-18,21-25,30,46H,7-16,38H2,1-2H3,(H,39,59)(H,40,58)(H,41,47)(H,42,54)(H,43,55)(H,44,56)(H,45,57)(H,48,49)(H,50,51)(H,52,53)(H,60,61)/t17-,18+,21-,22-,23-,24-,25+,30-/m0/s1
InChIKeyGLUNZERKIOUVHX-SFHAFHHTSA-N
MW912.93 g/mol
LogP-4.60
Rot. Bonds10

About (7S,10S,16S,19S,22S,25S,28S)-28-amino-10,19-bis(2-carboxyethyl)-25-(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-22-methyl-9,12,15,18,21,24,27-heptaoxo-2-oxa-5-thia-8,11,14,17,20,23,26-heptazabicyclo[28.2.2]tetratriaconta-1(32),30,33-triene-7-carboxylic acid

(7S,10S,16S,19S,22S,25S,28S)-28-amino-10,19-bis(2-carboxyethyl)-25-(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-22-methyl-9,12,15,18,21,24,27-heptaoxo-2-oxa-5-thia-8,11,14,17,20,23,26-heptazabicyclo[28.2.2]tetratriaconta-1(32),30,33-triene-7-carboxylic acid (PubChem CID 171345881) has the molecular formula C37H52N8O17S and a molecular weight of 912.93 g/mol. Its IUPAC name is (7S,10S,16S,19S,22S,25S,28S)-28-amino-10,19-bis(2-carboxyethyl)-25-(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-22-methyl-9,12,15,18,21,24,27-heptaoxo-2-oxa-5-thia-8,11,14,17,20,23,26-heptazabicyclo[28.2.2]tetratriaconta-1(32),30,33-triene-7-carboxylic acid.

Molecular Properties

Compound Name(7S,10S,16S,19S,22S,25S,28S)-28-amino-10,19-bis(2-carboxyethyl)-25-(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-22-methyl-9,12,15,18,21,24,27-heptaoxo-2-oxa-5-thia-8,11,14,17,20,23,26-heptazabicyclo[28.2.2]tetratriaconta-1(32),30,33-triene-7-carboxylic acid
PubChem CID171345881
Molecular FormulaC37H52N8O17S
Molecular Weight912.93 g/mol
Exact Mass912.32
IUPAC Name(7S,10S,16S,19S,22S,25S,28S)-28-amino-10,19-bis(2-carboxyethyl)-25-(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-22-methyl-9,12,15,18,21,24,27-heptaoxo-2-oxa-5-thia-8,11,14,17,20,23,26-heptazabicyclo[28.2.2]tetratriaconta-1(32),30,33-triene-7-carboxylic acid
SMILESC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc2ccc(cc2)OCCSC[C@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIInChI=1S/C37H52N8O17S/c1-17-31(54)42-23(8-10-28(50)51)34(57)45-30(18(2)46)36(59)39-15-26(47)41-22(7-9-27(48)49)33(56)44-25(37(60)61)16-63-12-11-62-20-5-3-19(4-6-20)13-21(38)32(55)43-24(14-29(52)53)35(58)40-17/h3-6,17-18,21-25,30,46H,7-16,38H2,1-2H3,(H,39,59)(H,40,58)(H,41,47)(H,42,54)(H,43,55)(H,44,56)(H,45,57)(H,48,49)(H,50,51)(H,52,53)(H,60,61)/t17-,18+,21-,22-,23-,24-,25+,30-/m0/s1
InChIKeyGLUNZERKIOUVHX-SFHAFHHTSA-N
XLogP-4.60
TPSA408.38 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.93
LogP ≤ 5-4.60
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze (7S,10S,16S,19S,22S,25S,28S)-28-amino-10,19-bis(2-carboxyethyl)-25-(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-22-methyl-9,12,15,18,21,24,27-heptaoxo-2-oxa-5-thia-8,11,14,17,20,23,26-heptazabicyclo[28.2.2]tetratriaconta-1(32),30,33-triene-7-carboxylic acid with MolForge

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Related Compounds

3-[(2S,5S,8S,11S,14S,17S,20S,23S)-5-benzyl-17,20-bis(2-carboxyethyl)-14-(carboxymethyl)-23-[(1R)-1-hydroxyethyl]-8,11-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid
CID 177376395
3-[(3S,6S,12S,15S,18S,21S,24S,27S)-27-amino-3-(3-amino-3-oxopropyl)-15,18-bis(2-carboxyethyl)-21-(carboxymethyl)-12-[(1R)-1-hydroxyethyl]-24-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-6-yl]propanoic acid
CID 171391751
3-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-8,17-bis(carboxymethyl)-5-[(1R)-1-hydroxyethyl]-20-methyl-3,6,9,12,15,18,21-heptaoxo-14-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid
CID 11527851
3-[(2S,5S,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-8-(2-carboxyethyl)-17-(carboxymethyl)-5-[(1R)-1-hydroxyethyl]-20-methyl-3,6,9,12,15,18,21-heptaoxo-14-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid
CID 11556812
3-[(4R,7S,13S,16S,19S,22S,25S)-25-acetamido-4-carbamoyl-16,19-bis(2-carboxyethyl)-22-(carboxymethyl)-13-[(1S)-1-hydroxyethyl]-6,9,12,15,18,21,24-heptaoxo-2-thia-5,8,11,14,17,20,23-heptazabicyclo[25.4.0]hentriaconta-1(31),27,29-trien-7-yl]propanoic acid
CID 155057978
3-[(5R,8S,14S,17S,20S,23S,26R)-26-acetamido-5-carbamoyl-17,20-bis(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-9,12,15,18,21-pentazatricyclo[28.8.0.032,37]octatriaconta-1(38),30,32,34,36-pentaen-8-yl]propanoic acid
CID 157282932
methyl (9R,12S,15S)-15-amino-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-9-carboxylate
CID 66846961
(9S,12S,15S)-9-amino-12-[(1R)-1-hydroxyethyl]-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-15-carboxylic acid
CID 102507420
methyl (9R,12S,15S)-15-amino-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-9-carboxylate;hydrochloride
CID 66846960
(2S)-2-[[(1R,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 170996924
3-[(2S,5S,8S,11S,14S,17S,20S,26S)-5-(4-aminobutyl)-17,26-bis(2-amino-2-oxoethyl)-11,20-bis(3-aminopropyl)-8-[(1R)-1-hydroxyethyl]-3,6,9,12,15,18,21,24,27-nonaoxo-14-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid
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3-[(5S,8S,11S,14S,17S,20S,26S,29S,32R)-17-(2-amino-2-oxoethyl)-32-carbamoyl-11,29-bis[(4-hydroxyphenyl)methyl]-5-methyl-8-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-14-yl]propanoic acid
CID 100984951

Frequently Asked Questions

What is the IUPAC name of (7S,10S,16S,19S,22S,25S,28S)-28-amino-10,19-bis(2-carboxyethyl)-25-(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-22-methyl-9,12,15,18,21,24,27-heptaoxo-2-oxa-5-thia-8,11,14,17,20,23,26-heptazabicyclo[28.2.2]tetratriaconta-1(32),30,33-triene-7-carboxylic acid?
The IUPAC name of (7S,10S,16S,19S,22S,25S,28S)-28-amino-10,19-bis(2-carboxyethyl)-25-(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-22-methyl-9,12,15,18,21,24,27-heptaoxo-2-oxa-5-thia-8,11,14,17,20,23,26-heptazabicyclo[28.2.2]tetratriaconta-1(32),30,33-triene-7-carboxylic acid (CID 171345881) is (7S,10S,16S,19S,22S,25S,28S)-28-amino-10,19-bis(2-carboxyethyl)-25-(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-22-methyl-9,12,15,18,21,24,27-heptaoxo-2-oxa-5-thia-8,11,14,17,20,23,26-heptazabicyclo[28.2.2]tetratriaconta-1(32),30,33-triene-7-carboxylic acid.
What is the SMILES notation for (7S,10S,16S,19S,22S,25S,28S)-28-amino-10,19-bis(2-carboxyethyl)-25-(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-22-methyl-9,12,15,18,21,24,27-heptaoxo-2-oxa-5-thia-8,11,14,17,20,23,26-heptazabicyclo[28.2.2]tetratriaconta-1(32),30,33-triene-7-carboxylic acid?
The canonical SMILES for (7S,10S,16S,19S,22S,25S,28S)-28-amino-10,19-bis(2-carboxyethyl)-25-(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-22-methyl-9,12,15,18,21,24,27-heptaoxo-2-oxa-5-thia-8,11,14,17,20,23,26-heptazabicyclo[28.2.2]tetratriaconta-1(32),30,33-triene-7-carboxylic acid is C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc2ccc(cc2)OCCSC[C@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O.
What is the InChIKey of (7S,10S,16S,19S,22S,25S,28S)-28-amino-10,19-bis(2-carboxyethyl)-25-(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-22-methyl-9,12,15,18,21,24,27-heptaoxo-2-oxa-5-thia-8,11,14,17,20,23,26-heptazabicyclo[28.2.2]tetratriaconta-1(32),30,33-triene-7-carboxylic acid?
The InChIKey is GLUNZERKIOUVHX-SFHAFHHTSA-N. The full InChI is InChI=1S/C37H52N8O17S/c1-17-31(54)42-23(8-10-28(50)51)34(57)45-30(18(2)46)36(59)39-15-26(47)41-22(7-9-27(48)49)33(56)44-25(37(60)61)16-63-12-11-62-20-5-3-19(4-6-20)13-21(38)32(55)43-24(14-29(52)53)35(58)40-17/h3-6,17-18,21-25,30,46H,7-16,38H2,1-2H3,(H,39,59)(H,40,58)(H,41,47)(H,42,54)(H,43,55)(H,44,56)(H,45,57)(H,48,49)(H,50,51)(H,52,53)(H,60,61)/t17-,18+,21-,22-,23-,24-,25+,30-/m0/s1.
What are the key properties of (7S,10S,16S,19S,22S,25S,28S)-28-amino-10,19-bis(2-carboxyethyl)-25-(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-22-methyl-9,12,15,18,21,24,27-heptaoxo-2-oxa-5-thia-8,11,14,17,20,23,26-heptazabicyclo[28.2.2]tetratriaconta-1(32),30,33-triene-7-carboxylic acid?
(7S,10S,16S,19S,22S,25S,28S)-28-amino-10,19-bis(2-carboxyethyl)-25-(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-22-methyl-9,12,15,18,21,24,27-heptaoxo-2-oxa-5-thia-8,11,14,17,20,23,26-heptazabicyclo[28.2.2]tetratriaconta-1(32),30,33-triene-7-carboxylic acid has a molecular weight of 912.93 g/mol, XLogP of -4.60, 10 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10S,16S,19S,22S,25S,28S)-28-amino-10,19-bis(2-carboxyethyl)-25-(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-22-methyl-9,12,15,18,21,24,27-heptaoxo-2-oxa-5-thia-8,11,14,17,20,23,26-heptazabicyclo[28.2.2]tetratriaconta-1(32),30,33-triene-7-carboxylic acid is sourced from PubChem (CID 171345881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).