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-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2R)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide

C54H85N7O14 — CID 59211783

About 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-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2R)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide

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-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2R)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 59211783) has the molecular formula C54H85N7O14 and a molecular weight of 1056.31 g/mol. Its IUPAC name is 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-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2R)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 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-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2R)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide
• PubChem CID: 59211783
• Molecular Formula: C54H85N7O14
• Molecular Weight: 1056.31 g/mol
• Exact Mass: 1055.62
• IUPAC Name: 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-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2R)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide
• SMILES: CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)C2CCCN2C(=O)[C@@H](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)OC(=O)C[C@@H]1O
• InChI: InChI=1S/C54H85N7O14/c1-14-32(8)44-42(63)28-43(64)75-46(31(6)7)49(67)55-37(25-29(2)3)51(69)61-24-16-18-39(61)53(71)59(12)41(27-35-19-21-36(73-13)22-20-35)54(72)74-34(10)45(48(66)56-44)57-47(65)40(26-30(4)5)58(11)52(70)38-17-15-23-60(38)50(68)33(9)62/h19-22,29-34,37-42,44-46,62-63H,14-18,23-28H2,1-13H3,(H,55,67)(H,56,66)(H,57,65)/t32-,33+,34+,37-,38?,39-,40+,41-,42-,44+,45-,46-/m0/s1
• InChIKey: OSGNLULODCTKKR-NXUKYQLQSA-N
• XLogP: 2.11
• TPSA: 270.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1056.31
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 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-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2R)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide?

The IUPAC name of 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-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2R)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide (CID 59211783) is 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-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2R)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for 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-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2R)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide?

The canonical SMILES for 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-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2R)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide is CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)C2CCCN2C(=O)[C@@H](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)OC(=O)C[C@@H]1O.

What is the InChIKey of 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-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2R)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide?

The InChIKey is OSGNLULODCTKKR-NXUKYQLQSA-N. The full InChI is InChI=1S/C54H85N7O14/c1-14-32(8)44-42(63)28-43(64)75-46(31(6)7)49(67)55-37(25-29(2)3)51(69)61-24-16-18-39(61)53(71)59(12)41(27-35-19-21-36(73-13)22-20-35)54(72)74-34(10)45(48(66)56-44)57-47(65)40(26-30(4)5)58(11)52(70)38-17-15-23-60(38)50(68)33(9)62/h19-22,29-34,37-42,44-46,62-63H,14-18,23-28H2,1-13H3,(H,55,67)(H,56,66)(H,57,65)/t32-,33+,34+,37-,38?,39-,40+,41-,42-,44+,45-,46-/m0/s1.

What are the key properties of 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-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2R)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide?

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-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2R)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 1056.31 g/mol, XLogP of 2.11, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2R)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59211783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).