(3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-24-[3-[[2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid

C78H110N20O26 — CID 73356159

IUPAC(3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-24-[3-[[2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid
SMILESCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)C(N)Cc2c[nH]cn2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C
InChIInChI=1S/C78H110N20O26/c1-5-6-7-8-9-10-11-22-59(103)90-51(27-42-33-84-48-20-15-13-17-44(42)48)73(118)94-52(30-58(81)102)74(119)92-50(23-25-99)71(116)98-66-41(4)124-78(123)55(29-57(101)45-18-12-14-19-46(45)79)96-77(122)65(39(2)26-62(106)107)97-75(120)56(37-100)91-61(105)35-85-69(114)53(31-63(108)109)93-67(112)40(3)88-72(117)54(32-64(110)111)95-70(115)49(89-60(104)36-86-76(66)121)21-16-24-83-68(113)47(80)28-43-34-82-38-87-43/h12-15,17-20,33-34,38-41,47,49-56,65-66,84,99-100H,5-11,16,21-32,35-37,79-80H2,1-4H3,(H2,81,102)(H,82,87)(H,83,113)(H,85,114)(H,86,121)(H,88,117)(H,89,104)(H,90,103)(H,91,105)(H,92,119)(H,93,112)(H,94,118)(H,95,115)(H,96,122)(H,97,120)(H,98,116)(H,106,107)(H,108,109)(H,110,111)/t39-,40-,41-,47?,49+,50+,51+,52+,53+,54+,55+,56-,65+,66+/m1/s1
InChIKeyLFVLGMVKGXXBAA-BBJTWQNASA-N
MW1743.85 g/mol
LogP-6.26
Rot. Bonds39

About (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-24-[3-[[2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid

(3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-24-[3-[[2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid (PubChem CID 73356159) has the molecular formula C78H110N20O26 and a molecular weight of 1743.85 g/mol. Its IUPAC name is (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-24-[3-[[2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-24-[3-[[2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid
PubChem CID73356159
Molecular FormulaC78H110N20O26
Molecular Weight1743.85 g/mol
Exact Mass1742.79
IUPAC Name(3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-24-[3-[[2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid
SMILESCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)C(N)Cc2c[nH]cn2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C
InChIInChI=1S/C78H110N20O26/c1-5-6-7-8-9-10-11-22-59(103)90-51(27-42-33-84-48-20-15-13-17-44(42)48)73(118)94-52(30-58(81)102)74(119)92-50(23-25-99)71(116)98-66-41(4)124-78(123)55(29-57(101)45-18-12-14-19-46(45)79)96-77(122)65(39(2)26-62(106)107)97-75(120)56(37-100)91-61(105)35-85-69(114)53(31-63(108)109)93-67(112)40(3)88-72(117)54(32-64(110)111)95-70(115)49(89-60(104)36-86-76(66)121)21-16-24-83-68(113)47(80)28-43-34-82-38-87-43/h12-15,17-20,33-34,38-41,47,49-56,65-66,84,99-100H,5-11,16,21-32,35-37,79-80H2,1-4H3,(H2,81,102)(H,82,87)(H,83,113)(H,85,114)(H,86,121)(H,88,117)(H,89,104)(H,90,103)(H,91,105)(H,92,119)(H,93,112)(H,94,118)(H,95,115)(H,96,122)(H,97,120)(H,98,116)(H,106,107)(H,108,109)(H,110,111)/t39-,40-,41-,47?,49+,50+,51+,52+,53+,54+,55+,56-,65+,66+/m1/s1
InChIKeyLFVLGMVKGXXBAA-BBJTWQNASA-N
XLogP-6.26
TPSA742.73 Ų
H-Bond Donors24
H-Bond Acceptors26
Rotatable Bonds39
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001743.85
LogP ≤ 5-6.26
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-24-[3-[[2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-24-[3-[[2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid?
The IUPAC name of (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-24-[3-[[2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid (CID 73356159) is (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-24-[3-[[2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid.
What is the SMILES notation for (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-24-[3-[[2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid?
The canonical SMILES for (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-24-[3-[[2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid is CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)C(N)Cc2c[nH]cn2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C.
What is the InChIKey of (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-24-[3-[[2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid?
The InChIKey is LFVLGMVKGXXBAA-BBJTWQNASA-N. The full InChI is InChI=1S/C78H110N20O26/c1-5-6-7-8-9-10-11-22-59(103)90-51(27-42-33-84-48-20-15-13-17-44(42)48)73(118)94-52(30-58(81)102)74(119)92-50(23-25-99)71(116)98-66-41(4)124-78(123)55(29-57(101)45-18-12-14-19-46(45)79)96-77(122)65(39(2)26-62(106)107)97-75(120)56(37-100)91-61(105)35-85-69(114)53(31-63(108)109)93-67(112)40(3)88-72(117)54(32-64(110)111)95-70(115)49(89-60(104)36-86-76(66)121)21-16-24-83-68(113)47(80)28-43-34-82-38-87-43/h12-15,17-20,33-34,38-41,47,49-56,65-66,84,99-100H,5-11,16,21-32,35-37,79-80H2,1-4H3,(H2,81,102)(H,82,87)(H,83,113)(H,85,114)(H,86,121)(H,88,117)(H,89,104)(H,90,103)(H,91,105)(H,92,119)(H,93,112)(H,94,118)(H,95,115)(H,96,122)(H,97,120)(H,98,116)(H,106,107)(H,108,109)(H,110,111)/t39-,40-,41-,47?,49+,50+,51+,52+,53+,54+,55+,56-,65+,66+/m1/s1.
What are the key properties of (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-24-[3-[[2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid?
(3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-24-[3-[[2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid has a molecular weight of 1743.85 g/mol, XLogP of -6.26, 39 rotatable bonds, 24 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-24-[3-[[2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]propyl]-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,31-dimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid is sourced from PubChem (CID 73356159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).