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

C47H61N7O18S2 — CID 157282932

IUPAC3-[(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
SMILESCC(=O)N[C@H]1CSCc2cc3ccccc3cc2CSC[C@@H](C(N)=O)CC(=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)CC1=O
InChIInChI=1S/C47H61N7O18S2/c1-23(55)42-47(72)49-18-37(59)51-31(7-10-38(60)61)35(57)16-30(43(48)68)21-73-19-28-13-25-5-3-4-6-26(25)14-29(28)20-74-22-34(50-24(2)56)36(58)15-27(17-41(66)67)44(69)52-32(8-11-39(62)63)45(70)53-33(46(71)54-42)9-12-40(64)65/h3-6,13-14,23,27,30-34,42,55H,7-12,15-22H2,1-2H3,(H2,48,68)(H,49,72)(H,50,56)(H,51,59)(H,52,69)(H,53,70)(H,54,71)(H,60,61)(H,62,63)(H,64,65)(H,66,67)/t23-,27+,30+,31+,32+,33+,34+,42+/m1/s1
InChIKeyAZWOQWJMDBTLIN-ZFAOVQSMSA-N
MW1076.17 g/mol
LogP-1.03
Rot. Bonds14

About 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

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 (PubChem CID 157282932) has the molecular formula C47H61N7O18S2 and a molecular weight of 1076.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID157282932
Molecular FormulaC47H61N7O18S2
Molecular Weight1076.17 g/mol
Exact Mass1075.35
IUPAC Name3-[(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
SMILESCC(=O)N[C@H]1CSCc2cc3ccccc3cc2CSC[C@@H](C(N)=O)CC(=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)CC1=O
InChIInChI=1S/C47H61N7O18S2/c1-23(55)42-47(72)49-18-37(59)51-31(7-10-38(60)61)35(57)16-30(43(48)68)21-73-19-28-13-25-5-3-4-6-26(25)14-29(28)20-74-22-34(50-24(2)56)36(58)15-27(17-41(66)67)44(69)52-32(8-11-39(62)63)45(70)53-33(46(71)54-42)9-12-40(64)65/h3-6,13-14,23,27,30-34,42,55H,7-12,15-22H2,1-2H3,(H2,48,68)(H,49,72)(H,50,56)(H,51,59)(H,52,69)(H,53,70)(H,54,71)(H,60,61)(H,62,63)(H,64,65)(H,66,67)/t23-,27+,30+,31+,32+,33+,34+,42+/m1/s1
InChIKeyAZWOQWJMDBTLIN-ZFAOVQSMSA-N
XLogP-1.03
TPSA421.26 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.17
LogP ≤ 5-1.03
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Analyze 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 with MolForge

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Related Compounds

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,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
3-[(5R,8S,14S,17S,20S,26S,29R)-29-[[(2S)-1-[[(2S)-1-[[3-[[(4S,7R)-11-amino-7-[[(5S,8R)-1-amino-8-[[(4S,7R)-10-amino-7-[[(4S,7R)-7-[[(2S)-1-amino-5-carbamimidamido-1-hydroxypentan-2-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-1-carbamimidamido-5-hydroxy-10-oxodecan-4-yl]carbamoyl]-11-carbamimidamido-6-oxoundecan-5-yl]carbamoyl]-1-carbamimidamido-5-oxoundecan-4-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-5-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-17-(2-carboxyethyl)-8-(carboxymethyl)-20-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24,27-heptaoxo-3,31-dithia-10,16,19,22,25-pentazatetracyclo[31.8.0.010,14.035,40]hentetraconta-1(41),33,35,37,39-pentaen-26-yl]propanoic acid
CID 158206241
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-[(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
(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-[(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
(2R)-1-[(2R)-2-[[(5R,8S,14S,17S,20S,26S,29R)-5-[[5-amino-5-hydroxy-2-[[(2S)-4-methyl-2-[3-(octadecanoylamino)propanoylamino]pentanoyl]amino]pentanoyl]amino]-17,26-bis(2-carboxyethyl)-8-(carboxymethyl)-20-(1-hydroxyethyl)-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-pentaene-29-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 155057924
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,17S,20S,26S,29S)-5-[[(2S)-2-[[(2S,4S)-1-acetyl-4-(octadecanoylamino)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-29-[[(2S)-1-[(2R)-2-carbamoylcyclopentyl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-17-(2-carboxyethyl)-8-(carboxymethyl)-20-[(1R)-1-hydroxyethyl]-6,9,15,18,21,24,27-heptaoxo-3,32-dithia-7,10,16,19,22,25,28-heptazatricyclo[32.4.0.010,14]octatriaconta-1(38),34,36-trien-26-yl]propanoic acid
CID 155057959
(2S)-1-[(2S)-2-[[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-8,17,20-tris(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,15,18,21,24-heptazabicyclo[28.3.1]tetratriaconta-1(33),30(34),31-triene-5-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 155057911
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@H]1CSCc2cc3ccccc3cc2CSC[C@@H](C(N)=O)CC(=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)CC1=O.
What is the InChIKey of 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?
The InChIKey is AZWOQWJMDBTLIN-ZFAOVQSMSA-N. The full InChI is InChI=1S/C47H61N7O18S2/c1-23(55)42-47(72)49-18-37(59)51-31(7-10-38(60)61)35(57)16-30(43(48)68)21-73-19-28-13-25-5-3-4-6-26(25)14-29(28)20-74-22-34(50-24(2)56)36(58)15-27(17-41(66)67)44(69)52-32(8-11-39(62)63)45(70)53-33(46(71)54-42)9-12-40(64)65/h3-6,13-14,23,27,30-34,42,55H,7-12,15-22H2,1-2H3,(H2,48,68)(H,49,72)(H,50,56)(H,51,59)(H,52,69)(H,53,70)(H,54,71)(H,60,61)(H,62,63)(H,64,65)(H,66,67)/t23-,27+,30+,31+,32+,33+,34+,42+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1076.17 g/mol, XLogP of -1.03, 14 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157282932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).