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

C38H55FN12O16 — CID 162662234

IUPAC3-[(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
SMILESCC(=O)N[C@H]1Cc2cn(nn2)CCCC[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]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC1=O
InChIInChI=1S/C38H55FN12O16/c1-17(52)31-37(66)41-14-27(54)43-22(6-8-28(55)56)33(62)44-21(32(40)61)5-3-4-10-50-16-20(48-49-50)12-24(42-18(2)53)35(64)46-25(13-30(59)60)38(67)51-15-19(39)11-26(51)36(65)45-23(34(63)47-31)7-9-29(57)58/h16-17,19,21-26,31,52H,3-15H2,1-2H3,(H2,40,61)(H,41,66)(H,42,53)(H,43,54)(H,44,62)(H,45,65)(H,46,64)(H,47,63)(H,55,56)(H,57,58)(H,59,60)/t17-,19+,21+,22+,23+,24+,25+,26+,31+/m1/s1
InChIKeyANLSYXPCDSYZSP-SKAORLFQSA-N
MW954.92 g/mol
LogP-5.94
Rot. Bonds11

About 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

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 (PubChem CID 162662234) has the molecular formula C38H55FN12O16 and a molecular weight of 954.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID162662234
Molecular FormulaC38H55FN12O16
Molecular Weight954.92 g/mol
Exact Mass954.38
IUPAC Name3-[(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
SMILESCC(=O)N[C@H]1Cc2cn(nn2)CCCC[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]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC1=O
InChIInChI=1S/C38H55FN12O16/c1-17(52)31-37(66)41-14-27(54)43-22(6-8-28(55)56)33(62)44-21(32(40)61)5-3-4-10-50-16-20(48-49-50)12-24(42-18(2)53)35(64)46-25(13-30(59)60)38(67)51-15-19(39)11-26(51)36(65)45-23(34(63)47-31)7-9-29(57)58/h16-17,19,21-26,31,52H,3-15H2,1-2H3,(H2,40,61)(H,41,66)(H,42,53)(H,43,54)(H,44,62)(H,45,65)(H,46,64)(H,47,63)(H,55,56)(H,57,58)(H,59,60)/t17-,19+,21+,22+,23+,24+,25+,26+,31+/m1/s1
InChIKeyANLSYXPCDSYZSP-SKAORLFQSA-N
XLogP-5.94
TPSA429.94 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.92
LogP ≤ 5-5.94
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Analyze 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 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
2-[(6S,9R,12S,15R,18R,21R,24R)-12-(2-amino-2-oxoethyl)-6-carbamoyl-21-(hydroxymethyl)-15-methyl-24-(2-methylpropanoylamino)-8,11,14,17,20,23-hexaoxo-18-propan-2-yl-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-dien-9-yl]acetic acid
CID 170261859
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,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
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
2-[(3S,6S,9S,16S,19S,22R,25S,28S,31S,34S)-3-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-34-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-31-(3-amino-3-oxopropyl)-19-(3-carbamimidamidopropyl)-25-[3-(carbamoylamino)propyl]-6-[(1R)-1-hydroxyethyl]-28-[2-(4-hydroxy-3-iodophenyl)ethyl]-4,7,10,17,20,23,26,29,32-nonaoxo-22-(sulfanylmethyl)-5,8,11,18,21,24,27,30,33,38,39,40-dodecazatricyclo[36.2.1.011,16]hentetraconta-1(41),39-dien-9-yl]acetic acid
CID 155022268
(6S,9R,15R,18R,21R,24S)-24-acetamido-15-tert-butyl-21-(1H-indol-3-ylmethyl)-9-[(4-methylphenyl)methyl]-8,11,14,17,20,23-hexaoxo-18-[(4-phenoxyphenyl)methyl]-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide
CID 157418329
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-[(3S,6S,9S,15S,18S,21S,24S,30S)-3-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-15-[(1R)-1-hydroxyethyl]-18-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-6-propan-2-yl-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-21-yl]propanoic acid
CID 11147402
2-[(3R,6R,9S,15R,18S,24S,27R,30S,33S)-3-[[(2S)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-30-(3-amino-3-oxopropyl)-18,24-bis[3-(carbamoylamino)propyl]-33-[[(2S)-1-[carboxymethyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-6-[(1S)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-4,7,10,16,19,22,25,28,31-nonaoxo-21-(sulfanylmethyl)-5,8,11,17,20,23,26,29,32,37,38,39-dodecazatricyclo[35.2.1.011,15]tetraconta-1(40),38-dien-9-yl]acetic acid
CID 155022265
2-[(3S,9S,12S,15R,18R,21S,24R)-21-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-9-(carboxymethyl)-18-[(1R)-1-hydroxyethyl]-2,8,11,14,17,20,23-heptaoxo-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosan-15-yl]acetic acid
CID 131955142
2-[(3R,9S,12S,18S,21S,27S)-29-acetamido-18-[3-(diaminomethylideneamino)propyl]-9,21-bis(2-methylpropyl)-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-12-yl]acetic acid
CID 155539211

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N[C@H]1Cc2cn(nn2)CCCC[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]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC1=O.
What is the InChIKey of 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?
The InChIKey is ANLSYXPCDSYZSP-SKAORLFQSA-N. The full InChI is InChI=1S/C38H55FN12O16/c1-17(52)31-37(66)41-14-27(54)43-22(6-8-28(55)56)33(62)44-21(32(40)61)5-3-4-10-50-16-20(48-49-50)12-24(42-18(2)53)35(64)46-25(13-30(59)60)38(67)51-15-19(39)11-26(51)36(65)45-23(34(63)47-31)7-9-29(57)58/h16-17,19,21-26,31,52H,3-15H2,1-2H3,(H2,40,61)(H,41,66)(H,42,53)(H,43,54)(H,44,62)(H,45,65)(H,46,64)(H,47,63)(H,55,56)(H,57,58)(H,59,60)/t17-,19+,21+,22+,23+,24+,25+,26+,31+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 954.92 g/mol, XLogP of -5.94, 11 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162662234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).