(2S)-N-[(2R)-1-[[(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-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide

C55H88N8O12 — CID 59680816

About (2S)-N-[(2R)-1-[[(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-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide

(2S)-N-[(2R)-1-[[(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-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide (PubChem CID 59680816) has the molecular formula C55H88N8O12 and a molecular weight of 1053.35 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-[[(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-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-1-[[(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-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
• PubChem CID: 59680816
• Molecular Formula: C55H88N8O12
• Molecular Weight: 1053.35 g/mol
• Exact Mass: 1052.65
• IUPAC Name: (2S)-N-[(2R)-1-[[(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-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
• SMILES: CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)C(C)C)[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)NC(=O)C[C@@H]1O
• InChI: InChI=1S/C55H88N8O12/c1-15-34(10)46-43(64)29-44(65)57-45(32(6)7)49(67)56-38(26-30(2)3)52(70)63-25-17-19-40(63)54(72)61(13)42(28-36-20-22-37(74-14)23-21-36)55(73)75-35(11)47(50(68)58-46)59-48(66)41(27-31(4)5)60(12)53(71)39-18-16-24-62(39)51(69)33(8)9/h20-23,30-35,38-43,45-47,64H,15-19,24-29H2,1-14H3,(H,56,67)(H,57,65)(H,58,68)(H,59,66)/t34-,35+,38-,39-,40-,41+,42-,43-,45-,46+,47-/m0/s1
• InChIKey: UMKHGCZUSNAJPJ-ORJMEUJPSA-N
• XLogP: 2.96
• TPSA: 253.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.35
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-[[(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-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2R)-1-[[(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-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide (CID 59680816) is (2S)-N-[(2R)-1-[[(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-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2R)-1-[[(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-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2R)-1-[[(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-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide is CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)C(C)C)[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)NC(=O)C[C@@H]1O.

What is the InChIKey of (2S)-N-[(2R)-1-[[(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-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?

The InChIKey is UMKHGCZUSNAJPJ-ORJMEUJPSA-N. The full InChI is InChI=1S/C55H88N8O12/c1-15-34(10)46-43(64)29-44(65)57-45(32(6)7)49(67)56-38(26-30(2)3)52(70)63-25-17-19-40(63)54(72)61(13)42(28-36-20-22-37(74-14)23-21-36)55(73)75-35(11)47(50(68)58-46)59-48(66)41(27-31(4)5)60(12)53(71)39-18-16-24-62(39)51(69)33(8)9/h20-23,30-35,38-43,45-47,64H,15-19,24-29H2,1-14H3,(H,56,67)(H,57,65)(H,58,68)(H,59,66)/t34-,35+,38-,39-,40-,41+,42-,43-,45-,46+,47-/m0/s1.

What are the key properties of (2S)-N-[(2R)-1-[[(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-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?

(2S)-N-[(2R)-1-[[(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-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 1053.35 g/mol, XLogP of 2.96, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-1-[[(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-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59680816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).