tert-butyl N-[(2S)-2-[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamate

C36H65N7O7 — CID 118724885

About tert-butyl N-[(2S)-2-[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamate

tert-butyl N-[(2S)-2-[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamate (PubChem CID 118724885) has the molecular formula C36H65N7O7 and a molecular weight of 707.96 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-2-[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamate
• PubChem CID: 118724885
• Molecular Formula: C36H65N7O7
• Molecular Weight: 707.96 g/mol
• Exact Mass: 707.49
• IUPAC Name: tert-butyl N-[(2S)-2-[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamate
• SMILES: Cc1cc(C)n(C[C@@H](C)C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)n1
• InChI: InChI=1S/C36H65N7O7/c1-20(2)14-27(29(44)15-23(7)31(45)41-30(22(5)6)34(48)37-17-21(3)4)39-33(47)28(18-38-35(49)50-36(11,12)13)40-32(46)24(8)19-43-26(10)16-25(9)42-43/h16,20-24,27-30,44H,14-15,17-19H2,1-13H3,(H,37,48)(H,38,49)(H,39,47)(H,40,46)(H,41,45)/t23-,24-,27+,28+,29+,30+/m1/s1
• InChIKey: BYGMMEFZVPOQSO-QYCYNUJFSA-N
• XLogP: 2.98
• TPSA: 192.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.96
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-2-[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamate (CID 118724885) is tert-butyl N-[(2S)-2-[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-2-[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-2-[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamate is Cc1cc(C)n(C[C@@H](C)C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)n1.

What is the InChIKey of tert-butyl N-[(2S)-2-[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamate?

The InChIKey is BYGMMEFZVPOQSO-QYCYNUJFSA-N. The full InChI is InChI=1S/C36H65N7O7/c1-20(2)14-27(29(44)15-23(7)31(45)41-30(22(5)6)34(48)37-17-21(3)4)39-33(47)28(18-38-35(49)50-36(11,12)13)40-32(46)24(8)19-43-26(10)16-25(9)42-43/h16,20-24,27-30,44H,14-15,17-19H2,1-13H3,(H,37,48)(H,38,49)(H,39,47)(H,40,46)(H,41,45)/t23-,24-,27+,28+,29+,30+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-2-[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamate?

tert-butyl N-[(2S)-2-[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 707.96 g/mol, XLogP of 2.98, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-2-[[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2S)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 118724885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).