(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

C86H134N14O23S2 — CID 155057924

About (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

(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 (PubChem CID 155057924) has the molecular formula C86H134N14O23S2 and a molecular weight of 1796.23 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 155057924
• Molecular Formula: C86H134N14O23S2
• Molecular Weight: 1796.23 g/mol
• Exact Mass: 1794.92
• IUPAC Name: (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
• SMILES: CCCCCCCCCCCCCCCCCC(=O)NCCC(=O)N[C@@H](CC(C)C)C(=O)NC(CCC(N)O)C(=O)N[C@H]1CSCc2cc3ccccc3cc2CSC[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C(C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC1=O
• InChI: InChI=1S/C86H134N14O23S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-69(103)88-38-37-70(104)91-61(41-51(2)3)79(115)92-59(31-34-68(87)102)77(113)97-65-50-125-48-57-44-55-27-23-22-26-54(55)43-56(57)47-124-49-64(80(116)94-62(42-52(4)5)84(120)100-40-25-29-67(100)86(122)123)96-76(112)58(32-35-72(106)107)90-71(105)46-89-83(119)75(53(6)101)98-78(114)60(33-36-73(108)109)93-82(118)66-28-24-39-99(66)85(121)63(45-74(110)111)95-81(65)117/h22-23,26-27,43-44,51-53,58-68,75,101-102H,7-21,24-25,28-42,45-50,87H2,1-6H3,(H,88,103)(H,89,119)(H,90,105)(H,91,104)(H,92,115)(H,93,118)(H,94,116)(H,95,117)(H,96,112)(H,97,113)(H,98,114)(H,106,107)(H,108,109)(H,110,111)(H,122,123)/t53?,58-,59?,60-,61-,62+,63-,64-,65-,66-,67+,68?,75-/m0/s1
• InChIKey: JLDPRKUEQXAFCJ-HYNWHRBJSA-N
• XLogP: 3.37
• TPSA: 576.40 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 22
• Rotatable Bonds: 44
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1796.23
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCCCCCCCCCCCCCCCC(=O)NCCC(=O)N[C@@H](CC(C)C)C(=O)NC(CCC(N)O)C(=O)N[C@H]1CSCc2cc3ccccc3cc2CSC[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N2CCC[C@@H]2C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C(C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC1=O.

What is the InChIKey of (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?

The InChIKey is JLDPRKUEQXAFCJ-HYNWHRBJSA-N. The full InChI is InChI=1S/C86H134N14O23S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-69(103)88-38-37-70(104)91-61(41-51(2)3)79(115)92-59(31-34-68(87)102)77(113)97-65-50-125-48-57-44-55-27-23-22-26-54(55)43-56(57)47-124-49-64(80(116)94-62(42-52(4)5)84(120)100-40-25-29-67(100)86(122)123)96-76(112)58(32-35-72(106)107)90-71(105)46-89-83(119)75(53(6)101)98-78(114)60(33-36-73(108)109)93-82(118)66-28-24-39-99(66)85(121)63(45-74(110)111)95-81(65)117/h22-23,26-27,43-44,51-53,58-68,75,101-102H,7-21,24-25,28-42,45-50,87H2,1-6H3,(H,88,103)(H,89,119)(H,90,105)(H,91,104)(H,92,115)(H,93,118)(H,94,116)(H,95,117)(H,96,112)(H,97,113)(H,98,114)(H,106,107)(H,108,109)(H,110,111)(H,122,123)/t53?,58-,59?,60-,61-,62+,63-,64-,65-,66-,67+,68?,75-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 1796.23 g/mol, XLogP of 3.37, 44 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 155057924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).