(2R)-N-[(3S,6S,10S,11R,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)-6-oxo-1-(2-oxopropanoyl)-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide

C55H83N7O14 — CID 59649259

About (2R)-N-[(3S,6S,10S,11R,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)-6-oxo-1-(2-oxopropanoyl)-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide

(2R)-N-[(3S,6S,10S,11R,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)-6-oxo-1-(2-oxopropanoyl)-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide (PubChem CID 59649259) has the molecular formula C55H83N7O14 and a molecular weight of 1066.30 g/mol. Its IUPAC name is (2R)-N-[(3S,6S,10S,11R,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)-6-oxo-1-(2-oxopropanoyl)-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(3S,6S,10S,11R,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)-6-oxo-1-(2-oxopropanoyl)-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide
• PubChem CID: 59649259
• Molecular Formula: C55H83N7O14
• Molecular Weight: 1066.30 g/mol
• Exact Mass: 1065.60
• IUPAC Name: (2R)-N-[(3S,6S,10S,11R,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)-6-oxo-1-(2-oxopropanoyl)-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide
• SMILES: CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N2CC[C@]3(CCCN3C(=O)C(C)=O)C2=O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O
• InChI: InChI=1S/C55H83N7O14/c1-13-33(8)44-42(64)29-43(65)76-46(32(6)7)49(68)56-38(26-30(2)3)51(70)60-23-14-16-39(60)52(71)59(11)41(28-36-17-19-37(74-12)20-18-36)53(72)75-35(10)45(48(67)57-44)58-47(66)40(27-31(4)5)61-25-22-55(54(61)73)21-15-24-62(55)50(69)34(9)63/h17-20,30-33,35,38-42,44-46,64H,13-16,21-29H2,1-12H3,(H,56,68)(H,57,67)(H,58,66)/t33-,35+,38-,39-,40+,41-,42-,44+,45-,46-,55+/m0/s1
• InChIKey: VTJVMFVZWJAPDG-MDMJGRHRSA-N
• XLogP: 2.46
• TPSA: 267.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1066.30
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S,6S,10S,11R,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)-6-oxo-1-(2-oxopropanoyl)-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide?

The IUPAC name of (2R)-N-[(3S,6S,10S,11R,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)-6-oxo-1-(2-oxopropanoyl)-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide (CID 59649259) is (2R)-N-[(3S,6S,10S,11R,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)-6-oxo-1-(2-oxopropanoyl)-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide.

What is the SMILES notation for (2R)-N-[(3S,6S,10S,11R,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)-6-oxo-1-(2-oxopropanoyl)-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide?

The canonical SMILES for (2R)-N-[(3S,6S,10S,11R,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)-6-oxo-1-(2-oxopropanoyl)-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide is CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N2CC[C@]3(CCCN3C(=O)C(C)=O)C2=O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O.

What is the InChIKey of (2R)-N-[(3S,6S,10S,11R,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)-6-oxo-1-(2-oxopropanoyl)-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide?

The InChIKey is VTJVMFVZWJAPDG-MDMJGRHRSA-N. The full InChI is InChI=1S/C55H83N7O14/c1-13-33(8)44-42(64)29-43(65)76-46(32(6)7)49(68)56-38(26-30(2)3)51(70)60-23-14-16-39(60)52(71)59(11)41(28-36-17-19-37(74-12)20-18-36)53(72)75-35(10)45(48(67)57-44)58-47(66)40(27-31(4)5)61-25-22-55(54(61)73)21-15-24-62(55)50(69)34(9)63/h17-20,30-33,35,38-42,44-46,64H,13-16,21-29H2,1-12H3,(H,56,68)(H,57,67)(H,58,66)/t33-,35+,38-,39-,40+,41-,42-,44+,45-,46-,55+/m0/s1.

What are the key properties of (2R)-N-[(3S,6S,10S,11R,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)-6-oxo-1-(2-oxopropanoyl)-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide?

(2R)-N-[(3S,6S,10S,11R,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)-6-oxo-1-(2-oxopropanoyl)-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide has a molecular weight of 1066.30 g/mol, XLogP of 2.46, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(3S,6S,10S,11R,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)-6-oxo-1-(2-oxopropanoyl)-1,7-diazaspiro[4.4]nonan-7-yl]pentanamide is sourced from PubChem (CID 59649259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).