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

C39H53N9O18S — CID 155057978

IUPAC3-[(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
SMILESCC(=O)N[C@H]1Cc2ccccc2SC[C@@H](C(N)=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)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIInChI=1S/C39H53N9O18S/c1-17(49)32-39(66)41-15-27(51)43-20(7-10-28(52)53)34(61)47-25(33(40)60)16-67-26-6-4-3-5-19(26)13-23(42-18(2)50)37(64)46-24(14-31(58)59)38(65)45-21(8-11-29(54)55)35(62)44-22(36(63)48-32)9-12-30(56)57/h3-6,17,20-25,32,49H,7-16H2,1-2H3,(H2,40,60)(H,41,66)(H,42,50)(H,43,51)(H,44,62)(H,45,65)(H,46,64)(H,47,61)(H,48,63)(H,52,53)(H,54,55)(H,56,57)(H,58,59)/t17-,20-,21-,22-,23-,24-,25-,32-/m0/s1
InChIKeySJXDTJWYEQCYKT-ATHJNITMSA-N
MW967.96 g/mol
LogP-5.20
Rot. Bonds14

About 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

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 (PubChem CID 155057978) has the molecular formula C39H53N9O18S and a molecular weight of 967.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID155057978
Molecular FormulaC39H53N9O18S
Molecular Weight967.96 g/mol
Exact Mass967.32
IUPAC Name3-[(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
SMILESCC(=O)N[C@H]1Cc2ccccc2SC[C@@H](C(N)=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)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIInChI=1S/C39H53N9O18S/c1-17(49)32-39(66)41-15-27(51)43-20(7-10-28(52)53)34(61)47-25(33(40)60)16-67-26-6-4-3-5-19(26)13-23(42-18(2)50)37(64)46-24(14-31(58)59)38(65)45-21(8-11-29(54)55)35(62)44-22(36(63)48-32)9-12-30(56)57/h3-6,17,20-25,32,49H,7-16H2,1-2H3,(H2,40,60)(H,41,66)(H,42,50)(H,43,51)(H,44,62)(H,45,65)(H,46,64)(H,47,61)(H,48,63)(H,52,53)(H,54,55)(H,56,57)(H,58,59)/t17-,20-,21-,22-,23-,24-,25-,32-/m0/s1
InChIKeySJXDTJWYEQCYKT-ATHJNITMSA-N
XLogP-5.20
TPSA445.32 Ų
H-Bond Donors14
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.96
LogP ≤ 5-5.20
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

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
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,10S,12S,15S,18S,24S,27S)-3-acetamido-27-carbamoyl-15-(2-carboxyethyl)-6-(carboxymethyl)-10-fluoro-18-[(1R)-1-hydroxyethyl]-4,7,13,16,19,22,25-heptaoxo-5,8,14,17,20,23,26,32,33,34-decazatricyclo[30.2.1.08,12]pentatriaconta-1(35),33-dien-24-yl]propanoic acid
CID 162662234
3-[(5R,8S,14S,20S,26S,29R)-29-carbamoyl-17-(2-carboxyethyl)-8-(carboxymethyl)-20-[(1R)-1-hydroxyethyl]-5-[3-(octadecanoylamino)propanoylamino]-6,9,15,18,21,24,27-heptaoxo-3,31-dithia-7,10,16,19,22,25,28-heptazatetracyclo[31.8.0.010,14.035,40]hentetraconta-1(41),33,35,37,39-pentaen-26-yl]propanoic acid
CID 155058049
(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
3-[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34S,37S,40R)-40-acetamido-13,31-bis(4-aminobutyl)-34-[(2S)-butan-2-yl]-4-carbamoyl-22-(carboxymethyl)-16-[3-(diaminomethylideneamino)propyl]-25-methyl-28,37-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38-dodecazacyclohentetracont-7-yl]propanoic acid
CID 166628322
2-[(4R,7S,10S,16S,19R)-19-acetamido-7-benzyl-4-carbamoyl-16-[2-(diaminomethylideneamino)ethyl]-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]acetic acid
CID 10327741
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
CID 11457361
3-[(5R,8S,14S,17S,20S,23S,26R)-26-acetamido-5-carbamoyl-20-(2-carboxyethyl)-23-(2,2-dihydroxyethyl)-8-(3,3-dihydroxypropyl)-22,25-dihydroxy-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19-pentaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-trien-17-yl]propanoic acid
CID 155057970
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-[(3S,6R,11R,14S,17S,20S,26S,29S)-6-acetamido-3-(2-amino-2-oxoethyl)-11-carbamoyl-20-(carboxymethyl)-26-[3-(diaminomethylideneamino)propyl]-17-[(4-methoxyphenyl)methyl]-2,5,13,16,19,22,25,28-octaoxo-8,9-dithia-1,4,12,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontan-14-yl]propanoic acid
CID 10373979
(4R,7S,10S)-10-butan-2-yl-7-[3-(diaminomethylideneamino)propyl]-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-4-carboxamide
CID 102011202

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@H]1Cc2ccccc2SC[C@@H](C(N)=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)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O.
What is the InChIKey of 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?
The InChIKey is SJXDTJWYEQCYKT-ATHJNITMSA-N. The full InChI is InChI=1S/C39H53N9O18S/c1-17(49)32-39(66)41-15-27(51)43-20(7-10-28(52)53)34(61)47-25(33(40)60)16-67-26-6-4-3-5-19(26)13-23(42-18(2)50)37(64)46-24(14-31(58)59)38(65)45-21(8-11-29(54)55)35(62)44-22(36(63)48-32)9-12-30(56)57/h3-6,17,20-25,32,49H,7-16H2,1-2H3,(H2,40,60)(H,41,66)(H,42,50)(H,43,51)(H,44,62)(H,45,65)(H,46,64)(H,47,61)(H,48,63)(H,52,53)(H,54,55)(H,56,57)(H,58,59)/t17-,20-,21-,22-,23-,24-,25-,32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 967.96 g/mol, XLogP of -5.20, 14 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155057978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).