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

C38H69N7O7 — CID 118724886

About tert-butyl N-[(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-3-methylbutanoyl]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]-3-methylbutanoyl]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 118724886) has the molecular formula C38H69N7O7 and a molecular weight of 736.01 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-3-methylbutanoyl]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]-3-methylbutanoyl]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: 118724886
• Molecular Formula: C38H69N7O7
• Molecular Weight: 736.01 g/mol
• Exact Mass: 735.53
• IUPAC Name: tert-butyl N-[(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-3-methylbutanoyl]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(=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)C(C)C)n1
• InChI: InChI=1S/C38H69N7O7/c1-21(2)15-29(31(46)16-25(9)33(47)43-32(24(7)8)36(50)39-18-22(3)4)41-35(49)30(19-40-37(51)52-38(12,13)14)42-34(48)28(23(5)6)20-45-27(11)17-26(10)44-45/h17,21-25,28-32,46H,15-16,18-20H2,1-14H3,(H,39,50)(H,40,51)(H,41,49)(H,42,48)(H,43,47)/t25-,28-,29+,30+,31+,32+/m1/s1
• InChIKey: SBBJNNODUNSWAY-AFQTZOCMSA-N
• XLogP: 3.61
• TPSA: 192.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.01
LogP ≤ 5	3.61
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]-3-methylbutanoyl]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]-3-methylbutanoyl]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 118724886) is tert-butyl N-[(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-3-methylbutanoyl]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]-3-methylbutanoyl]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]-3-methylbutanoyl]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(=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)C(C)C)n1.

What is the InChIKey of tert-butyl N-[(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-3-methylbutanoyl]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 SBBJNNODUNSWAY-AFQTZOCMSA-N. The full InChI is InChI=1S/C38H69N7O7/c1-21(2)15-29(31(46)16-25(9)33(47)43-32(24(7)8)36(50)39-18-22(3)4)41-35(49)30(19-40-37(51)52-38(12,13)14)42-34(48)28(23(5)6)20-45-27(11)17-26(10)44-45/h17,21-25,28-32,46H,15-16,18-20H2,1-14H3,(H,39,50)(H,40,51)(H,41,49)(H,42,48)(H,43,47)/t25-,28-,29+,30+,31+,32+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-3-methylbutanoyl]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]-3-methylbutanoyl]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 736.01 g/mol, XLogP of 3.61, 20 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]-3-methylbutanoyl]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 118724886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).