(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-oxopropanoyl)pyrrolidine-2-carboxamide;(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-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carboxylic acid

C108H170N16O27 — CID 162226710

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-oxopropanoyl)pyrrolidine-2-carboxamide;(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-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carboxylic acid

(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-oxopropanoyl)pyrrolidine-2-carboxamide;(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-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 162226710) has the molecular formula C108H170N16O27 and a molecular weight of 2124.63 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-oxopropanoyl)pyrrolidine-2-carboxamide;(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-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carboxylic acid.

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-oxopropanoyl)pyrrolidine-2-carboxamide;(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-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carboxylic acid
• PubChem CID: 162226710
• Molecular Formula: C108H170N16O27
• Molecular Weight: 2124.63 g/mol
• Exact Mass: 2123.24
• 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-oxopropanoyl)pyrrolidine-2-carboxamide;(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-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carboxylic acid
• SMILES: CC(=O)C(=O)N1CCC[C@H]1C(=O)O.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)=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)NC(=O)C[C@@H]1O.CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)[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/C54H84N8O13.C46H75N7O10.C8H11NO4/c1-14-32(8)45-42(64)28-43(65)56-44(31(6)7)48(67)55-37(25-29(2)3)51(70)62-24-16-18-39(62)53(72)60(12)41(27-35-19-21-36(74-13)22-20-35)54(73)75-34(10)46(49(68)57-45)58-47(66)40(26-30(4)5)59(11)52(71)38-17-15-23-61(38)50(69)33(9)63;1-13-28(8)39-36(54)24-37(55)49-38(27(6)7)42(57)48-33(22-26(4)5)44(59)53-20-14-15-34(53)45(60)52(11)35(23-30-16-18-31(62-12)19-17-30)46(61)63-29(9)40(43(58)50-39)51-41(56)32(47-10)21-25(2)3;1-5(10)7(11)9-4-2-3-6(9)8(12)13/h19-22,29-32,34,37-42,44-46,64H,14-18,23-28H2,1-13H3,(H,55,67)(H,56,65)(H,57,68)(H,58,66);16-19,25-29,32-36,38-40,47,54H,13-15,20-24H2,1-12H3,(H,48,57)(H,49,55)(H,50,58)(H,51,56);6H,2-4H2,1H3,(H,12,13)/t32-,34+,37-,38-,39-,40+,41-,42-,44-,45+,46-;28-,29+,32+,33-,34-,35-,36-,38-,39+,40-;6-/m000/s1
• InChIKey: ZUWBQOYBSDLJQL-FQRXVJRVSA-N
• XLogP: 3.62
• TPSA: 569.96 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 30
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2124.63
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

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-oxopropanoyl)pyrrolidine-2-carboxamide;(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-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carboxylic acid?

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-oxopropanoyl)pyrrolidine-2-carboxamide;(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-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carboxylic acid (CID 162226710) 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-oxopropanoyl)pyrrolidine-2-carboxamide;(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-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carboxylic acid.

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-oxopropanoyl)pyrrolidine-2-carboxamide;(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-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carboxylic acid?

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-oxopropanoyl)pyrrolidine-2-carboxamide;(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-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carboxylic acid is CC(=O)C(=O)N1CCC[C@H]1C(=O)O.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)=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)NC(=O)C[C@@H]1O.CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)[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-oxopropanoyl)pyrrolidine-2-carboxamide;(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-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carboxylic acid?

The InChIKey is ZUWBQOYBSDLJQL-FQRXVJRVSA-N. The full InChI is InChI=1S/C54H84N8O13.C46H75N7O10.C8H11NO4/c1-14-32(8)45-42(64)28-43(65)56-44(31(6)7)48(67)55-37(25-29(2)3)51(70)62-24-16-18-39(62)53(72)60(12)41(27-35-19-21-36(74-13)22-20-35)54(73)75-34(10)46(49(68)57-45)58-47(66)40(26-30(4)5)59(11)52(71)38-17-15-23-61(38)50(69)33(9)63;1-13-28(8)39-36(54)24-37(55)49-38(27(6)7)42(57)48-33(22-26(4)5)44(59)53-20-14-15-34(53)45(60)52(11)35(23-30-16-18-31(62-12)19-17-30)46(61)63-29(9)40(43(58)50-39)51-41(56)32(47-10)21-25(2)3;1-5(10)7(11)9-4-2-3-6(9)8(12)13/h19-22,29-32,34,37-42,44-46,64H,14-18,23-28H2,1-13H3,(H,55,67)(H,56,65)(H,57,68)(H,58,66);16-19,25-29,32-36,38-40,47,54H,13-15,20-24H2,1-12H3,(H,48,57)(H,49,55)(H,50,58)(H,51,56);6H,2-4H2,1H3,(H,12,13)/t32-,34+,37-,38-,39-,40+,41-,42-,44-,45+,46-;28-,29+,32+,33-,34-,35-,36-,38-,39+,40-;6-/m000/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-oxopropanoyl)pyrrolidine-2-carboxamide;(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-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carboxylic acid?

(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-oxopropanoyl)pyrrolidine-2-carboxamide;(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-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 2124.63 g/mol, XLogP of 3.62, 30 rotatable bonds, 12 hydrogen bond donors, and 27 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-oxopropanoyl)pyrrolidine-2-carboxamide;(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-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]-4-methyl-2-(methylamino)pentanamide;(2S)-1-(2-oxopropanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 162226710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).