3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-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-30-yl]amino]-4-oxobutanoic acid

C77H101N17O26 — CID 46829688

About 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-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-30-yl]amino]-4-oxobutanoic acid

3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-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-30-yl]amino]-4-oxobutanoic acid (PubChem CID 46829688) has the molecular formula C77H101N17O26 and a molecular weight of 1680.75 g/mol. Its IUPAC name is 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-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-30-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-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-30-yl]amino]-4-oxobutanoic acid
• PubChem CID: 46829688
• Molecular Formula: C77H101N17O26
• Molecular Weight: 1680.75 g/mol
• Exact Mass: 1679.71
• IUPAC Name: 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-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-30-yl]amino]-4-oxobutanoic acid
• SMILES: CCCCCc1ccc(/C(C)=C/C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC2C(=O)NCC(=O)NC(CCCN)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CO)C(=O)NC(C(C)CC(=O)O)C(=O)NC(CC(=O)c3ccccc3N)C(=O)OC2C)cc1
• InChI: InChI=1S/C77H101N17O26/c1-6-7-8-14-41-20-22-42(23-21-41)37(2)25-58(98)86-49(27-43-33-81-47-18-12-10-15-44(43)47)71(113)89-50(29-57(80)97)72(114)91-53(32-64(107)108)73(115)94-66-40(5)120-77(119)54(28-56(96)45-16-9-11-17-46(45)79)92-76(118)65(38(3)26-61(101)102)93-74(116)55(36-95)87-60(100)34-82-68(110)51(30-62(103)104)88-67(109)39(4)84-70(112)52(31-63(105)106)90-69(111)48(19-13-24-78)85-59(99)35-83-75(66)117/h9-12,15-18,20-23,25,33,38-40,48-55,65-66,81,95H,6-8,13-14,19,24,26-32,34-36,78-79H2,1-5H3,(H2,80,97)(H,82,110)(H,83,117)(H,84,112)(H,85,99)(H,86,98)(H,87,100)(H,88,109)(H,89,113)(H,90,111)(H,91,114)(H,92,118)(H,93,116)(H,94,115)(H,101,102)(H,103,104)(H,105,106)(H,107,108)/b37-25+
• InChIKey: DYNMYYRPPFVAKR-AUGOTPMTSA-N
• XLogP: -4.93
• TPSA: 702.02 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 24
• Rotatable Bonds: 33
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1680.75
LogP ≤ 5	-4.93
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	24

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 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-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-30-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-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-30-yl]amino]-4-oxobutanoic acid (CID 46829688) is 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-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-30-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-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-30-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-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-30-yl]amino]-4-oxobutanoic acid is CCCCCc1ccc(/C(C)=C/C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC2C(=O)NCC(=O)NC(CCCN)C(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CO)C(=O)NC(C(C)CC(=O)O)C(=O)NC(CC(=O)c3ccccc3N)C(=O)OC2C)cc1.

What is the InChIKey of 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-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-30-yl]amino]-4-oxobutanoic acid?

The InChIKey is DYNMYYRPPFVAKR-AUGOTPMTSA-N. The full InChI is InChI=1S/C77H101N17O26/c1-6-7-8-14-41-20-22-42(23-21-41)37(2)25-58(98)86-49(27-43-33-81-47-18-12-10-15-44(43)47)71(113)89-50(29-57(80)97)72(114)91-53(32-64(107)108)73(115)94-66-40(5)120-77(119)54(28-56(96)45-16-9-11-17-46(45)79)92-76(118)65(38(3)26-61(101)102)93-74(116)55(36-95)87-60(100)34-82-68(110)51(30-62(103)104)88-67(109)39(4)84-70(112)52(31-63(105)106)90-69(111)48(19-13-24-78)85-59(99)35-83-75(66)117/h9-12,15-18,20-23,25,33,38-40,48-55,65-66,81,95H,6-8,13-14,19,24,26-32,34-36,78-79H2,1-5H3,(H2,80,97)(H,82,110)(H,83,117)(H,84,112)(H,85,99)(H,86,98)(H,87,100)(H,88,109)(H,89,113)(H,90,111)(H,91,114)(H,92,118)(H,93,116)(H,94,115)(H,101,102)(H,103,104)(H,105,106)(H,107,108)/b37-25+.

What are the key properties of 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-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-30-yl]amino]-4-oxobutanoic acid?

3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-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-30-yl]amino]-4-oxobutanoic acid has a molecular weight of 1680.75 g/mol, XLogP of -4.93, 33 rotatable bonds, 22 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-2-[[3-(1H-indol-3-yl)-2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-[[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-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-30-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 46829688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).