tert-butyl N-[(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylpentanoyl]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

C39H71N7O7 — CID 118724887

About tert-butyl N-[(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylpentanoyl]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-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylpentanoyl]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 118724887) has the molecular formula C39H71N7O7 and a molecular weight of 750.04 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylpentanoyl]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-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylpentanoyl]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: 118724887
• Molecular Formula: C39H71N7O7
• Molecular Weight: 750.04 g/mol
• Exact Mass: 749.54
• IUPAC Name: tert-butyl N-[(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylpentanoyl]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](CC(C)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/C39H71N7O7/c1-22(2)15-29(21-46-28(11)18-27(10)45-46)35(49)43-31(20-41-38(52)53-39(12,13)14)36(50)42-30(16-23(3)4)32(47)17-26(9)34(48)44-33(25(7)8)37(51)40-19-24(5)6/h18,22-26,29-33,47H,15-17,19-21H2,1-14H3,(H,40,51)(H,41,52)(H,42,50)(H,43,49)(H,44,48)/t26-,29+,30+,31+,32+,33+/m1/s1
• InChIKey: GWDHWJLBMIYKMZ-VCDNNQQPSA-N
• XLogP: 4.00
• TPSA: 192.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.04
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylpentanoyl]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-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylpentanoyl]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 118724887) is tert-butyl N-[(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylpentanoyl]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-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylpentanoyl]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-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylpentanoyl]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](CC(C)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-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylpentanoyl]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 GWDHWJLBMIYKMZ-VCDNNQQPSA-N. The full InChI is InChI=1S/C39H71N7O7/c1-22(2)15-29(21-46-28(11)18-27(10)45-46)35(49)43-31(20-41-38(52)53-39(12,13)14)36(50)42-30(16-23(3)4)32(47)17-26(9)34(48)44-33(25(7)8)37(51)40-19-24(5)6/h18,22-26,29-33,47H,15-17,19-21H2,1-14H3,(H,40,51)(H,41,52)(H,42,50)(H,43,49)(H,44,48)/t26-,29+,30+,31+,32+,33+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylpentanoyl]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-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylpentanoyl]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 750.04 g/mol, XLogP of 4.00, 21 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-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylpentanoyl]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 118724887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).