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

C64H96N10O17S2 — CID 155058049

IUPAC3-[(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
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCC(=O)N[C@H]1CSCc2cc3ccccc3cc2CSC[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(CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC1=O
InChIInChI=1S/C64H96N10O17S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-51(76)66-30-29-52(77)69-49-39-93-37-44-33-42-22-19-18-21-41(42)32-43(44)36-92-38-48(58(65)85)72-59(86)45(25-27-54(79)80)68-53(78)35-67-63(90)57(40(2)75)73-60(87)46(26-28-55(81)82)70-62(89)50-23-20-31-74(50)64(91)47(34-56(83)84)71-61(49)88/h18-19,21-22,32-33,40,45-50,57,75H,3-17,20,23-31,34-39H2,1-2H3,(H2,65,85)(H,66,76)(H,67,90)(H,68,78)(H,69,77)(H,70,89)(H,71,88)(H,72,86)(H,73,87)(H,79,80)(H,81,82)(H,83,84)/t40-,45+,46?,47+,48+,49+,50+,57+/m1/s1
InChIKeyUUIXJOHEEDLMKH-NPTVEOSGSA-N
MW1341.66 g/mol
LogP3.17
Rot. Bonds30

About 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

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 (PubChem CID 155058049) has the molecular formula C64H96N10O17S2 and a molecular weight of 1341.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID155058049
Molecular FormulaC64H96N10O17S2
Molecular Weight1341.66 g/mol
Exact Mass1340.64
IUPAC Name3-[(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
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCC(=O)N[C@H]1CSCc2cc3ccccc3cc2CSC[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(CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC1=O
InChIInChI=1S/C64H96N10O17S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-51(76)66-30-29-52(77)69-49-39-93-37-44-33-42-22-19-18-21-41(42)32-43(44)36-92-38-48(58(65)85)72-59(86)45(25-27-54(79)80)68-53(78)35-67-63(90)57(40(2)75)73-60(87)46(26-28-55(81)82)70-62(89)50-23-20-31-74(50)64(91)47(34-56(83)84)71-61(49)88/h18-19,21-22,32-33,40,45-50,57,75H,3-17,20,23-31,34-39H2,1-2H3,(H2,65,85)(H,66,76)(H,67,90)(H,68,78)(H,69,77)(H,70,89)(H,71,88)(H,72,86)(H,73,87)(H,79,80)(H,81,82)(H,83,84)/t40-,45+,46?,47+,48+,49+,50+,57+/m1/s1
InChIKeyUUIXJOHEEDLMKH-NPTVEOSGSA-N
XLogP3.17
TPSA428.33 Ų
H-Bond Donors13
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001341.66
LogP ≤ 53.17
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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-[(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
2-[4-[2-[2-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-29-carbamoyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-35-yl]methylsulfanyl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 155479620
2-[(5R,11S,17S,20S,23R,26S,29R)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-35-methyl-29-(2-methylpropanoyl)-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-23-yl]acetic acid
CID 155479604
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
(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-(piperazin-1-ylmethyl)-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid
CID 165376473
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-[[(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-35-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylsulfanylmethyl]-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]acetic acid
CID 155479973
(5R,11S,17S,20S,23S,26S,29R)-23-(3-amino-3-oxopropyl)-26-benzyl-35-[2-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]ethylsulfanylmethyl]-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carboxylic acid
CID 165376522
3-[(7R,10S,19S,31R,34S,40S,43S,46S,49S,52R)-7-[(2-amino-2-oxoethyl)carbamoyl]-52-[[(2S)-2-aminopropanoyl]amino]-34,46-dibenzyl-43-(carboxymethyl)-40,49-bis(2-methylpropyl)-9,15,18,21,24,27,30,33,36,39,42,45,48,51-tetradecaoxo-5,54,59-trithia-8,14,17,20,23,26,29,32,35,38,41,44,47,50-tetradecazatetracyclo[29.26.3.13,56.010,14]henhexaconta-1(57),2,56(61)-trien-19-yl]propanoic acid
CID 52949270
(3S,6S,9S,12S,15R,23R,26S)-15-[(2-aminoacetyl)amino]-6-(3-amino-3-oxopropyl)-9-[3-[[amino-(pentan-2-ylamino)methylidene]amino]propyl]-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,19,25-heptaoxo-17,21-dithia-1,4,7,10,13,24-hexazabicyclo[24.3.0]nonacosane-23-carboxamide
CID 167203750
3-[(9R,12S,18S,21S,27S,30S,33S,36R,39S,42S,45R)-45-[[(2S)-2-[[4-[(5-amino-2-methyl-3-oxopentan-2-yl)-methylamino]-2-methyl-3-oxobutan-2-yl]amino]propanoyl]amino]-9-carbamoyl-27-(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-21,33-bis(1H-indol-3-ylmethyl)-5,11,17,20,23,26,29,32,35,38,41,44,49,56-tetradecaoxo-18,30-di(propan-2-yl)-7,47,58-trithia-1,4,10,16,19,22,25,28,31,34,37,40,43,50,55-pentadecazatricyclo[34.16.7.012,16]nonapentacontan-39-yl]propanoic acid
CID 155371384

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCCCCC(=O)NCCC(=O)N[C@H]1CSCc2cc3ccccc3cc2CSC[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(CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC1=O.
What is the InChIKey of 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?
The InChIKey is UUIXJOHEEDLMKH-NPTVEOSGSA-N. The full InChI is InChI=1S/C64H96N10O17S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-51(76)66-30-29-52(77)69-49-39-93-37-44-33-42-22-19-18-21-41(42)32-43(44)36-92-38-48(58(65)85)72-59(86)45(25-27-54(79)80)68-53(78)35-67-63(90)57(40(2)75)73-60(87)46(26-28-55(81)82)70-62(89)50-23-20-31-74(50)64(91)47(34-56(83)84)71-61(49)88/h18-19,21-22,32-33,40,45-50,57,75H,3-17,20,23-31,34-39H2,1-2H3,(H2,65,85)(H,66,76)(H,67,90)(H,68,78)(H,69,77)(H,70,89)(H,71,88)(H,72,86)(H,73,87)(H,79,80)(H,81,82)(H,83,84)/t40-,45+,46?,47+,48+,49+,50+,57+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1341.66 g/mol, XLogP of 3.17, 30 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155058049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).