(2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-12,15-bis(2-cyclohexylethyl)-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

C88H144N14O16 — CID 44587173

About (2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-12,15-bis(2-cyclohexylethyl)-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

(2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-12,15-bis(2-cyclohexylethyl)-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 44587173) has the molecular formula C88H144N14O16 and a molecular weight of 1654.20 g/mol. Its IUPAC name is (2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-12,15-bis(2-cyclohexylethyl)-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-12,15-bis(2-cyclohexylethyl)-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 44587173
• Molecular Formula: C88H144N14O16
• Molecular Weight: 1654.20 g/mol
• Exact Mass: 1653.09
• IUPAC Name: (2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-12,15-bis(2-cyclohexylethyl)-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC2CCCCC2)NC(=O)[C@@H](CCC2CCCCC2)NC(=O)[C@H](NC(=O)[C@@H](CCC2CCCCC2)NC(=O)[C@H](CCCN)NC(=O)[C@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCC(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@H](C)OC(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C88H144N14O16/c1-14-62-76(105)99-73(55(10)11)88(117)118-57(13)75(86(115)94-65(46-43-59-33-21-16-22-34-59)78(107)91-64(45-42-58-31-19-15-20-32-58)79(108)95-67(81(110)90-62)50-61-37-25-18-26-38-61)101-80(109)66(47-44-60-35-23-17-24-36-60)92-77(106)63(39-28-48-89)93-82(111)68-40-29-49-102(68)87(116)72(54(8)9)98-84(113)71(53(6)7)97-85(114)74(56(12)103)100-83(112)70(52(4)5)96-69(104)41-27-30-51(2)3/h14,18,25-26,37-38,51-60,63-68,70-75,103H,15-17,19-24,27-36,39-50,89H2,1-13H3,(H,90,110)(H,91,107)(H,92,106)(H,93,111)(H,94,115)(H,95,108)(H,96,104)(H,97,114)(H,98,113)(H,99,105)(H,100,112)(H,101,109)/b62-14-/t56-,57+,63+,64-,65-,66-,67+,68-,70-,71+,72-,73+,74+,75-/m1/s1
• InChIKey: XPSIFHSTNBYCAI-DYPJHAKISA-N
• XLogP: 6.17
• TPSA: 442.06 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 37
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1654.20
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-12,15-bis(2-cyclohexylethyl)-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-12,15-bis(2-cyclohexylethyl)-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 44587173) is (2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-12,15-bis(2-cyclohexylethyl)-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-12,15-bis(2-cyclohexylethyl)-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-12,15-bis(2-cyclohexylethyl)-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is C/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCC2CCCCC2)NC(=O)[C@@H](CCC2CCCCC2)NC(=O)[C@H](NC(=O)[C@@H](CCC2CCCCC2)NC(=O)[C@H](CCCN)NC(=O)[C@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCC(C)C)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@H](C)OC(=O)[C@H](C(C)C)NC1=O.

What is the InChIKey of (2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-12,15-bis(2-cyclohexylethyl)-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is XPSIFHSTNBYCAI-DYPJHAKISA-N. The full InChI is InChI=1S/C88H144N14O16/c1-14-62-76(105)99-73(55(10)11)88(117)118-57(13)75(86(115)94-65(46-43-59-33-21-16-22-34-59)78(107)91-64(45-42-58-31-19-15-20-32-58)79(108)95-67(81(110)90-62)50-61-37-25-18-26-38-61)101-80(109)66(47-44-60-35-23-17-24-36-60)92-77(106)63(39-28-48-89)93-82(111)68-40-29-49-102(68)87(116)72(54(8)9)98-84(113)71(53(6)7)97-85(114)74(56(12)103)100-83(112)70(52(4)5)96-69(104)41-27-30-51(2)3/h14,18,25-26,37-38,51-60,63-68,70-75,103H,15-17,19-24,27-36,39-50,89H2,1-13H3,(H,90,110)(H,91,107)(H,92,106)(H,93,111)(H,94,115)(H,95,108)(H,96,104)(H,97,114)(H,98,113)(H,99,105)(H,100,112)(H,101,109)/b62-14-/t56-,57+,63+,64-,65-,66-,67+,68-,70-,71+,72-,73+,74+,75-/m1/s1.

What are the key properties of (2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-12,15-bis(2-cyclohexylethyl)-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

(2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-12,15-bis(2-cyclohexylethyl)-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1654.20 g/mol, XLogP of 6.17, 37 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-12,15-bis(2-cyclohexylethyl)-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-4-cyclohexyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 44587173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).