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

C75H111F13N14O16 — CID 44587150

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

(2R)-N-[(2S)-5-amino-1-[[(2R,3R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 44587150) has the molecular formula C75H111F13N14O16 and a molecular weight of 1711.77 g/mol. Its IUPAC name is (2R)-N-[(2S)-5-amino-1-[[(2R,3R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-5-amino-1-[[(2R,3R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 44587150
• Molecular Formula: C75H111F13N14O16
• Molecular Weight: 1711.77 g/mol
• Exact Mass: 1710.81
• IUPAC Name: (2R)-N-[(2S)-5-amino-1-[[(2R,3R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)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](C(C)C)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@H](C)CC)[C@H](C)OC(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C75H111F13N14O16/c1-18-38(14)52(64(112)100-55-41(17)118-68(116)51(37(12)13)96-56(104)43(20-3)90-58(106)45(32-42-26-22-21-23-27-42)92-60(108)47(33(4)5)93-63(111)53(39(15)19-2)98-66(55)114)97-57(105)44(28-24-30-89)91-59(107)46-29-25-31-102(46)67(115)50(36(10)11)95-61(109)48(34(6)7)94-65(113)54(40(16)103)99-62(110)49(35(8)9)101-69(117)70(76,77)71(78,79)72(80,81)73(82,83)74(84,85)75(86,87)88/h20-23,26-27,33-41,44-55,103H,18-19,24-25,28-32,89H2,1-17H3,(H,90,106)(H,91,107)(H,92,108)(H,93,111)(H,94,113)(H,95,109)(H,96,104)(H,97,105)(H,98,114)(H,99,110)(H,100,112)(H,101,117)/b43-20-/t38-,39-,40-,41+,44+,45+,46-,47-,48+,49-,50-,51+,52-,53-,54+,55-/m1/s1
• InChIKey: SYFFZJXFLHCKOS-YOVVPYQMSA-N
• XLogP: 3.75
• TPSA: 442.06 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1711.77
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[(2S)-5-amino-1-[[(2R,3R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 44587150) is (2R)-N-[(2S)-5-amino-1-[[(2R,3R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)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,3R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-N-[(2S)-5-amino-1-[[(2R,3R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)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](C(C)C)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](NC(=O)[C@H](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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)C)[C@@H](C)O)C(C)C)C(C)C)[C@H](C)CC)[C@H](C)OC(=O)[C@H](C(C)C)NC1=O.

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

The InChIKey is SYFFZJXFLHCKOS-YOVVPYQMSA-N. The full InChI is InChI=1S/C75H111F13N14O16/c1-18-38(14)52(64(112)100-55-41(17)118-68(116)51(37(12)13)96-56(104)43(20-3)90-58(106)45(32-42-26-22-21-23-27-42)92-60(108)47(33(4)5)93-63(111)53(39(15)19-2)98-66(55)114)97-57(105)44(28-24-30-89)91-59(107)46-29-25-31-102(46)67(115)50(36(10)11)95-61(109)48(34(6)7)94-65(113)54(40(16)103)99-62(110)49(35(8)9)101-69(117)70(76,77)71(78,79)72(80,81)73(82,83)74(84,85)75(86,87)88/h20-23,26-27,33-41,44-55,103H,18-19,24-25,28-32,89H2,1-17H3,(H,90,106)(H,91,107)(H,92,108)(H,93,111)(H,94,113)(H,95,109)(H,96,104)(H,97,105)(H,98,114)(H,99,110)(H,100,112)(H,101,117)/b43-20-/t38-,39-,40-,41+,44+,45+,46-,47-,48+,49-,50-,51+,52-,53-,54+,55-/m1/s1.

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

(2R)-N-[(2S)-5-amino-1-[[(2R,3R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1711.77 g/mol, XLogP of 3.75, 34 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,3R)-1-[[(3S,6Z,9S,12R,15R,18R,19S)-9-benzyl-15-[(2R)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 44587150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).