[(2S)-1-[[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-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]azanium chloride

C52H86ClN7O11 — CID 91415780

About [(2S)-1-[[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-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]azanium chloride

[(2S)-1-[[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-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]azanium chloride (PubChem CID 91415780) has the molecular formula C52H86ClN7O11 and a molecular weight of 1020.75 g/mol. Its IUPAC name is [(2S)-1-[[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-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]azanium chloride.

Molecular Properties

• Compound Name: [(2S)-1-[[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-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]azanium chloride
• PubChem CID: 91415780
• Molecular Formula: C52H86ClN7O11
• Molecular Weight: 1020.75 g/mol
• Exact Mass: 1019.61
• IUPAC Name: [(2S)-1-[[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-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]azanium chloride
• SMILES: CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)C(CC(C)C)N(C)C(=O)[C@@H]([NH3+])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)CC(=O)C[C@@H]1O.[Cl-]
• InChI: InChI=1S/C52H85N7O11.ClH/c1-15-32(10)44-42(61)27-35(60)26-37(30(6)7)46(62)54-38(23-28(2)3)49(65)59-22-16-17-39(59)50(66)58(13)41(25-34-18-20-36(69-14)21-19-34)52(68)70-33(11)45(48(64)55-44)56-47(63)40(24-29(4)5)57(12)51(67)43(53)31(8)9;/h18-21,28-33,37-45,61H,15-17,22-27,53H2,1-14H3,(H,54,62)(H,55,64)(H,56,63);1H/t32-,33+,37-,38-,39-,40?,41-,42-,43-,44+,45-;/m0./s1
• InChIKey: NMOPHPCWVYVOQO-IANSMAJCSA-N
• XLogP: -0.33
• TPSA: 248.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1020.75
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[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-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]azanium chloride?

The IUPAC name of [(2S)-1-[[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-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]azanium chloride (CID 91415780) is [(2S)-1-[[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-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]azanium chloride.

What is the SMILES notation for [(2S)-1-[[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-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]azanium chloride?

The canonical SMILES for [(2S)-1-[[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-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]azanium chloride is CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)C(CC(C)C)N(C)C(=O)[C@@H]([NH3+])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)CC(=O)C[C@@H]1O.[Cl-].

What is the InChIKey of [(2S)-1-[[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-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]azanium chloride?

The InChIKey is NMOPHPCWVYVOQO-IANSMAJCSA-N. The full InChI is InChI=1S/C52H85N7O11.ClH/c1-15-32(10)44-42(61)27-35(60)26-37(30(6)7)46(62)54-38(23-28(2)3)49(65)59-22-16-17-39(59)50(66)58(13)41(25-34-18-20-36(69-14)21-19-34)52(68)70-33(11)45(48(64)55-44)56-47(63)40(24-29(4)5)57(12)51(67)43(53)31(8)9;/h18-21,28-33,37-45,61H,15-17,22-27,53H2,1-14H3,(H,54,62)(H,55,64)(H,56,63);1H/t32-,33+,37-,38-,39-,40?,41-,42-,43-,44+,45-;/m0./s1.

What are the key properties of [(2S)-1-[[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-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]azanium chloride?

[(2S)-1-[[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-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]azanium chloride has a molecular weight of 1020.75 g/mol, XLogP of -0.33, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[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-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]azanium chloride is sourced from PubChem (CID 91415780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).