(3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-[3-[(2-amino-5-bromobenzoyl)amino]propyl]-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-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

C79H107BrN18O26 — CID 73356152

IUPAC(3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-[3-[(2-amino-5-bromobenzoyl)amino]propyl]-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-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)c2cc(Br)ccc2N)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/C79H107BrN18O26/c1-5-6-7-8-9-10-11-22-60(103)90-52(29-42-35-85-49-20-15-13-17-44(42)49)74(118)94-53(32-59(83)102)75(119)92-51(25-27-99)72(116)98-67-41(4)124-79(123)56(31-58(101)45-18-12-14-19-47(45)81)96-78(122)66(39(2)28-63(106)107)97-76(120)57(38-100)91-62(105)36-86-70(114)54(33-64(108)109)93-68(112)40(3)88-73(117)55(34-65(110)111)95-71(115)50(89-61(104)37-87-77(67)121)21-16-26-84-69(113)46-30-43(80)23-24-48(46)82/h12-15,17-20,23-24,30,35,39-41,50-57,66-67,85,99-100H,5-11,16,21-22,25-29,31-34,36-38,81-82H2,1-4H3,(H2,83,102)(H,84,113)(H,86,114)(H,87,121)(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-,50+,51+,52+,53+,54+,55+,56+,57-,66+,67+/m1/s1
InChIKeyAGACBSLAVHTYFF-MBCHZQMVSA-N
MW1804.73 g/mol
LogP-3.90
Rot. Bonds37

About (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-[3-[(2-amino-5-bromobenzoyl)amino]propyl]-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-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)-24-[3-[(2-amino-5-bromobenzoyl)amino]propyl]-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-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 73356152) has the molecular formula C79H107BrN18O26 and a molecular weight of 1804.73 g/mol. Its IUPAC name is (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-[3-[(2-amino-5-bromobenzoyl)amino]propyl]-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-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)-24-[3-[(2-amino-5-bromobenzoyl)amino]propyl]-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-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 CID73356152
Molecular FormulaC79H107BrN18O26
Molecular Weight1804.73 g/mol
Exact Mass1802.68
IUPAC Name(3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-[3-[(2-amino-5-bromobenzoyl)amino]propyl]-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-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)c2cc(Br)ccc2N)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/C79H107BrN18O26/c1-5-6-7-8-9-10-11-22-60(103)90-52(29-42-35-85-49-20-15-13-17-44(42)49)74(118)94-53(32-59(83)102)75(119)92-51(25-27-99)72(116)98-67-41(4)124-79(123)56(31-58(101)45-18-12-14-19-47(45)81)96-78(122)66(39(2)28-63(106)107)97-76(120)57(38-100)91-62(105)36-86-70(114)54(33-64(108)109)93-68(112)40(3)88-73(117)55(34-65(110)111)95-71(115)50(89-61(104)37-87-77(67)121)21-16-26-84-69(113)46-30-43(80)23-24-48(46)82/h12-15,17-20,23-24,30,35,39-41,50-57,66-67,85,99-100H,5-11,16,21-22,25-29,31-34,36-38,81-82H2,1-4H3,(H2,83,102)(H,84,113)(H,86,114)(H,87,121)(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-,50+,51+,52+,53+,54+,55+,56+,57-,66+,67+/m1/s1
InChIKeyAGACBSLAVHTYFF-MBCHZQMVSA-N
XLogP-3.90
TPSA714.05 Ų
H-Bond Donors23
H-Bond Acceptors25
Rotatable Bonds37
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001804.73
LogP ≤ 5-3.90
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1025

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)-24-[3-[(2-amino-5-bromobenzoyl)amino]propyl]-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-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)-24-[3-[(2-amino-5-bromobenzoyl)amino]propyl]-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-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)-24-[3-[(2-amino-5-bromobenzoyl)amino]propyl]-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-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 73356152) is (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-[3-[(2-amino-5-bromobenzoyl)amino]propyl]-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-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)-24-[3-[(2-amino-5-bromobenzoyl)amino]propyl]-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-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)-24-[3-[(2-amino-5-bromobenzoyl)amino]propyl]-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-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)c2cc(Br)ccc2N)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)-24-[3-[(2-amino-5-bromobenzoyl)amino]propyl]-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-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 AGACBSLAVHTYFF-MBCHZQMVSA-N. The full InChI is InChI=1S/C79H107BrN18O26/c1-5-6-7-8-9-10-11-22-60(103)90-52(29-42-35-85-49-20-15-13-17-44(42)49)74(118)94-53(32-59(83)102)75(119)92-51(25-27-99)72(116)98-67-41(4)124-79(123)56(31-58(101)45-18-12-14-19-47(45)81)96-78(122)66(39(2)28-63(106)107)97-76(120)57(38-100)91-62(105)36-86-70(114)54(33-64(108)109)93-68(112)40(3)88-73(117)55(34-65(110)111)95-71(115)50(89-61(104)37-87-77(67)121)21-16-26-84-69(113)46-30-43(80)23-24-48(46)82/h12-15,17-20,23-24,30,35,39-41,50-57,66-67,85,99-100H,5-11,16,21-22,25-29,31-34,36-38,81-82H2,1-4H3,(H2,83,102)(H,84,113)(H,86,114)(H,87,121)(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-,50+,51+,52+,53+,54+,55+,56+,57-,66+,67+/m1/s1.
What are the key properties of (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-[3-[(2-amino-5-bromobenzoyl)amino]propyl]-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-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)-24-[3-[(2-amino-5-bromobenzoyl)amino]propyl]-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-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 1804.73 g/mol, XLogP of -3.90, 37 rotatable bonds, 23 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-24-[3-[(2-amino-5-bromobenzoyl)amino]propyl]-30-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-hydroxybutanoyl]amino]-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 73356152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).