(2R)-N-[(3S,6S,10S,11S,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide

C56H85N7O13 — CID 11286206

About (2R)-N-[(3S,6S,10S,11S,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide

(2R)-N-[(3S,6S,10S,11S,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide (PubChem CID 11286206) has the molecular formula C56H85N7O13 and a molecular weight of 1064.33 g/mol. Its IUPAC name is (2R)-N-[(3S,6S,10S,11S,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(3S,6S,10S,11S,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide
• PubChem CID: 11286206
• Molecular Formula: C56H85N7O13
• Molecular Weight: 1064.33 g/mol
• Exact Mass: 1063.62
• IUPAC Name: (2R)-N-[(3S,6S,10S,11S,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide
• SMILES: C=C(C)C(=O)N1CCC[C@]12CCN([C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)[C@@H](O)CC(=O)O[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](Cc3ccc(OC)cc3)C(=O)O[C@@H]1C)C2=O
• InChI: InChI=1S/C56H85N7O13/c1-14-35(10)45-43(64)30-44(65)76-47(33(6)7)50(68)57-39(27-31(2)3)52(70)61-24-15-17-40(61)53(71)60(12)42(29-37-18-20-38(74-13)21-19-37)54(72)75-36(11)46(49(67)58-45)59-48(66)41(28-32(4)5)62-26-23-56(55(62)73)22-16-25-63(56)51(69)34(8)9/h18-21,31-33,35-36,39-43,45-47,64H,8,14-17,22-30H2,1-7,9-13H3,(H,57,68)(H,58,67)(H,59,66)/t35-,36+,39-,40-,41+,42-,43-,45-,46-,47-,56+/m0/s1
• InChIKey: KRDKHPRWABBFBB-MVHMAKHPSA-N
• XLogP: 3.45
• TPSA: 250.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.33
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S,6S,10S,11S,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide?

The IUPAC name of (2R)-N-[(3S,6S,10S,11S,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide (CID 11286206) is (2R)-N-[(3S,6S,10S,11S,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide.

What is the SMILES notation for (2R)-N-[(3S,6S,10S,11S,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide?

The canonical SMILES for (2R)-N-[(3S,6S,10S,11S,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide is C=C(C)C(=O)N1CCC[C@]12CCN([C@H](CC(C)C)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)[C@@H](O)CC(=O)O[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](Cc3ccc(OC)cc3)C(=O)O[C@@H]1C)C2=O.

What is the InChIKey of (2R)-N-[(3S,6S,10S,11S,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide?

The InChIKey is KRDKHPRWABBFBB-MVHMAKHPSA-N. The full InChI is InChI=1S/C56H85N7O13/c1-14-35(10)45-43(64)30-44(65)76-47(33(6)7)50(68)57-39(27-31(2)3)52(70)61-24-15-17-40(61)53(71)60(12)42(29-37-18-20-38(74-13)21-19-37)54(72)75-36(11)46(49(67)58-45)59-48(66)41(28-32(4)5)62-26-23-56(55(62)73)22-16-25-63(56)51(69)34(8)9/h18-21,31-33,35-36,39-43,45-47,64H,8,14-17,22-30H2,1-7,9-13H3,(H,57,68)(H,58,67)(H,59,66)/t35-,36+,39-,40-,41+,42-,43-,45-,46-,47-,56+/m0/s1.

What are the key properties of (2R)-N-[(3S,6S,10S,11S,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide?

(2R)-N-[(3S,6S,10S,11S,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide has a molecular weight of 1064.33 g/mol, XLogP of 3.45, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(3S,6S,10S,11S,14S,15R,18S,21S)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-[(5R)-1-(2-methylprop-2-enoyl)-6-oxo-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide is sourced from PubChem (CID 11286206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).