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

C82H109N17O28 — CID 89042934

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

(3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-24-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid (PubChem CID 89042934) has the molecular formula C82H109N17O28 and a molecular weight of 1780.86 g/mol. Its IUPAC name is (3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-24-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-24-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid
• PubChem CID: 89042934
• Molecular Formula: C82H109N17O28
• Molecular Weight: 1780.86 g/mol
• Exact Mass: 1779.76
• IUPAC Name: (3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-24-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid
• SMILES: CCCCCc1ccc(/C(C)=C/C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]2C(=O)NCC(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)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)NC([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c3ccccc3N)C(=O)O[C@@H]2C)cc1
• InChI: InChI=1S/C82H109N17O28/c1-9-10-11-17-44-23-25-45(26-24-44)40(2)28-61(103)91-52(30-46-36-86-50-21-15-13-18-47(46)50)74(118)94-53(32-60(84)102)75(119)96-56(35-67(112)113)76(120)99-69-43(5)126-80(124)57(31-59(101)48-19-12-14-20-49(48)83)97-79(123)68(41(3)29-64(106)107)98-77(121)58(39-100)92-63(105)37-87-71(115)54(33-65(108)109)93-70(114)42(4)89-73(117)55(34-66(110)111)95-72(116)51(90-62(104)38-88-78(69)122)22-16-27-85-81(125)127-82(6,7)8/h12-15,18-21,23-26,28,36,41-43,51-58,68-69,86,100H,9-11,16-17,22,27,29-35,37-39,83H2,1-8H3,(H2,84,102)(H,85,125)(H,87,115)(H,88,122)(H,89,117)(H,90,104)(H,91,103)(H,92,105)(H,93,114)(H,94,118)(H,95,116)(H,96,119)(H,97,123)(H,98,121)(H,99,120)(H,106,107)(H,108,109)(H,110,111)(H,112,113)/b40-28+/t41-,42-,43-,51+,52+,53-,54+,55+,56+,57+,58-,68?,69+/m1/s1
• InChIKey: LSAQGYUHVNNOPE-OCMGWMKVSA-N
• XLogP: -3.36
• TPSA: 714.33 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 25
• Rotatable Bonds: 34
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1780.86
LogP ≤ 5	-3.36
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-24-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-24-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid (CID 89042934) is (3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-24-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-24-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-24-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid is CCCCCc1ccc(/C(C)=C/C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]2C(=O)NCC(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)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)NC([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c3ccccc3N)C(=O)O[C@@H]2C)cc1.

What is the InChIKey of (3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-24-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

The InChIKey is LSAQGYUHVNNOPE-OCMGWMKVSA-N. The full InChI is InChI=1S/C82H109N17O28/c1-9-10-11-17-44-23-25-45(26-24-44)40(2)28-61(103)91-52(30-46-36-86-50-21-15-13-18-47(46)50)74(118)94-53(32-60(84)102)75(119)96-56(35-67(112)113)76(120)99-69-43(5)126-80(124)57(31-59(101)48-19-12-14-20-49(48)83)97-79(123)68(41(3)29-64(106)107)98-77(121)58(39-100)92-63(105)37-87-71(115)54(33-65(108)109)93-70(114)42(4)89-73(117)55(34-66(110)111)95-72(116)51(90-62(104)38-88-78(69)122)22-16-27-85-81(125)127-82(6,7)8/h12-15,18-21,23-26,28,36,41-43,51-58,68-69,86,100H,9-11,16-17,22,27,29-35,37-39,83H2,1-8H3,(H2,84,102)(H,85,125)(H,87,115)(H,88,122)(H,89,117)(H,90,104)(H,91,103)(H,92,105)(H,93,114)(H,94,118)(H,95,116)(H,96,119)(H,97,123)(H,98,121)(H,99,120)(H,106,107)(H,108,109)(H,110,111)(H,112,113)/b40-28+/t41-,42-,43-,51+,52+,53-,54+,55+,56+,57+,58-,68?,69+/m1/s1.

What are the key properties of (3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-24-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-24-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid has a molecular weight of 1780.86 g/mol, XLogP of -3.36, 34 rotatable bonds, 22 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2R)-4-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[(3S,9R,15S,18R,21S,24S,30S,31R)-3-[2-(2-aminophenyl)-2-oxoethyl]-15,21-bis(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-9-(hydroxymethyl)-18,31-dimethyl-24-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 89042934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).