[(2R,3S)-4-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]-3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-oxobutan-2-yl] (2S)-1-butanoylpyrrolidine-2-carboxylate

C59H81N9O15 — CID 164887591

About [(2R,3S)-4-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]-3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-oxobutan-2-yl] (2S)-1-butanoylpyrrolidine-2-carboxylate

[(2R,3S)-4-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]-3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-oxobutan-2-yl] (2S)-1-butanoylpyrrolidine-2-carboxylate (PubChem CID 164887591) has the molecular formula C59H81N9O15 and a molecular weight of 1156.34 g/mol. Its IUPAC name is [(2R,3S)-4-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]-3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-oxobutan-2-yl] (2S)-1-butanoylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S)-4-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]-3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-oxobutan-2-yl] (2S)-1-butanoylpyrrolidine-2-carboxylate
• PubChem CID: 164887591
• Molecular Formula: C59H81N9O15
• Molecular Weight: 1156.34 g/mol
• Exact Mass: 1155.59
• IUPAC Name: [(2R,3S)-4-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]-3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]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](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O
• InChI: InChI=1S/C59H81N9O15/c1-9-17-45(70)66-29-15-21-41(66)52(74)63-50(34(6)82-58(80)42-22-16-30-67(42)46(71)18-10-2)55(77)64-49-35(7)83-59(81)48(33(4)5)62-53(75)43(31-37-23-25-38(69)26-24-37)65(8)57(79)44(32-36-19-13-12-14-20-36)68-47(72)28-27-40(56(68)78)61-51(73)39(11-3)60-54(49)76/h11-14,19-20,23-26,33-35,40-44,47-50,69,72H,9-10,15-18,21-22,27-32H2,1-8H3,(H,60,76)(H,61,73)(H,62,75)(H,63,74)(H,64,77)/b39-11-/t34-,35-,40+,41+,42+,43+,44+,47-,48+,49+,50+/m1/s1
• InChIKey: KELSIYWCZZCKIB-OFYNHMKGSA-N
• XLogP: 1.39
• TPSA: 319.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.34
LogP ≤ 5	1.39
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)-4-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]-3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-oxobutan-2-yl] (2S)-1-butanoylpyrrolidine-2-carboxylate?

The IUPAC name of [(2R,3S)-4-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]-3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-oxobutan-2-yl] (2S)-1-butanoylpyrrolidine-2-carboxylate (CID 164887591) is [(2R,3S)-4-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]-3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-oxobutan-2-yl] (2S)-1-butanoylpyrrolidine-2-carboxylate.

What is the SMILES notation for [(2R,3S)-4-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]-3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-oxobutan-2-yl] (2S)-1-butanoylpyrrolidine-2-carboxylate?

The canonical SMILES for [(2R,3S)-4-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]-3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]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](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O.

What is the InChIKey of [(2R,3S)-4-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]-3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-oxobutan-2-yl] (2S)-1-butanoylpyrrolidine-2-carboxylate?

The InChIKey is KELSIYWCZZCKIB-OFYNHMKGSA-N. The full InChI is InChI=1S/C59H81N9O15/c1-9-17-45(70)66-29-15-21-41(66)52(74)63-50(34(6)82-58(80)42-22-16-30-67(42)46(71)18-10-2)55(77)64-49-35(7)83-59(81)48(33(4)5)62-53(75)43(31-37-23-25-38(69)26-24-37)65(8)57(79)44(32-36-19-13-12-14-20-36)68-47(72)28-27-40(56(68)78)61-51(73)39(11-3)60-54(49)76/h11-14,19-20,23-26,33-35,40-44,47-50,69,72H,9-10,15-18,21-22,27-32H2,1-8H3,(H,60,76)(H,61,73)(H,62,75)(H,63,74)(H,64,77)/b39-11-/t34-,35-,40+,41+,42+,43+,44+,47-,48+,49+,50+/m1/s1.

What are the key properties of [(2R,3S)-4-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]-3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-oxobutan-2-yl] (2S)-1-butanoylpyrrolidine-2-carboxylate?

[(2R,3S)-4-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]-3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-oxobutan-2-yl] (2S)-1-butanoylpyrrolidine-2-carboxylate has a molecular weight of 1156.34 g/mol, XLogP of 1.39, 16 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-4-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]-3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-oxobutan-2-yl] (2S)-1-butanoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 164887591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).