[(2R,3S)-3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-oxobutan-2-yl] (2S)-1-butanoylpyrrolidine-2-carboxylate

C56H83N9O15 — CID 164887593

About [(2R,3S)-3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-oxobutan-2-yl] (2S)-1-butanoylpyrrolidine-2-carboxylate

[(2R,3S)-3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-oxobutan-2-yl] (2S)-1-butanoylpyrrolidine-2-carboxylate (PubChem CID 164887593) has the molecular formula C56H83N9O15 and a molecular weight of 1122.33 g/mol. Its IUPAC name is [(2R,3S)-3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-oxobutan-2-yl] (2S)-1-butanoylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S)-3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-oxobutan-2-yl] (2S)-1-butanoylpyrrolidine-2-carboxylate
• PubChem CID: 164887593
• Molecular Formula: C56H83N9O15
• Molecular Weight: 1122.33 g/mol
• Exact Mass: 1121.60
• IUPAC Name: [(2R,3S)-3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-oxobutan-2-yl] (2S)-1-butanoylpyrrolidine-2-carboxylate
• SMILES: C/C=C1\NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)CCC)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)CCC)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)N2C(=O)[C@H](CC[C@H]2O)NC1=O
• InChI: InChI=1S/C56H83N9O15/c1-11-16-42(67)63-26-14-18-38(63)49(71)60-47(32(8)79-55(77)39-19-15-27-64(39)43(68)17-12-2)52(74)61-46-33(9)80-56(78)45(31(6)7)59-50(72)40(29-34-20-22-35(66)23-21-34)62(10)54(76)41(28-30(4)5)65-44(69)25-24-37(53(65)75)58-48(70)36(13-3)57-51(46)73/h13,20-23,30-33,37-41,44-47,66,69H,11-12,14-19,24-29H2,1-10H3,(H,57,73)(H,58,70)(H,59,72)(H,60,71)(H,61,74)/b36-13-/t32-,33-,37+,38+,39+,40+,41+,44-,45+,46+,47+/m1/s1
• InChIKey: NSLGLRCZEMNFTE-AUUVJQGUSA-N
• XLogP: 1.19
• TPSA: 319.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.33
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-oxobutan-2-yl] (2S)-1-butanoylpyrrolidine-2-carboxylate?

The IUPAC name of [(2R,3S)-3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-oxobutan-2-yl] (2S)-1-butanoylpyrrolidine-2-carboxylate (CID 164887593) is [(2R,3S)-3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-oxobutan-2-yl] (2S)-1-butanoylpyrrolidine-2-carboxylate.

What is the SMILES notation for [(2R,3S)-3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-oxobutan-2-yl] (2S)-1-butanoylpyrrolidine-2-carboxylate?

The canonical SMILES for [(2R,3S)-3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-oxobutan-2-yl] (2S)-1-butanoylpyrrolidine-2-carboxylate is C/C=C1\NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)CCC)[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)CCC)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)N2C(=O)[C@H](CC[C@H]2O)NC1=O.

What is the InChIKey of [(2R,3S)-3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-oxobutan-2-yl] (2S)-1-butanoylpyrrolidine-2-carboxylate?

The InChIKey is NSLGLRCZEMNFTE-AUUVJQGUSA-N. The full InChI is InChI=1S/C56H83N9O15/c1-11-16-42(67)63-26-14-18-38(63)49(71)60-47(32(8)79-55(77)39-19-15-27-64(39)43(68)17-12-2)52(74)61-46-33(9)80-56(78)45(31(6)7)59-50(72)40(29-34-20-22-35(66)23-21-34)62(10)54(76)41(28-30(4)5)65-44(69)25-24-37(53(65)75)58-48(70)36(13-3)57-51(46)73/h13,20-23,30-33,37-41,44-47,66,69H,11-12,14-19,24-29H2,1-10H3,(H,57,73)(H,58,70)(H,59,72)(H,60,71)(H,61,74)/b36-13-/t32-,33-,37+,38+,39+,40+,41+,44-,45+,46+,47+/m1/s1.

What are the key properties of [(2R,3S)-3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-oxobutan-2-yl] (2S)-1-butanoylpyrrolidine-2-carboxylate?

[(2R,3S)-3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-oxobutan-2-yl] (2S)-1-butanoylpyrrolidine-2-carboxylate has a molecular weight of 1122.33 g/mol, XLogP of 1.19, 16 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-oxobutan-2-yl] (2S)-1-butanoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 164887593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).