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

C37H67N7O7 — CID 59166665

About tert-butyl N-[(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoyl]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]butanoyl]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 59166665) has the molecular formula C37H67N7O7 and a molecular weight of 721.99 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoyl]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]butanoyl]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: 59166665
• Molecular Formula: C37H67N7O7
• Molecular Weight: 721.99 g/mol
• Exact Mass: 721.51
• IUPAC Name: tert-butyl N-[(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoyl]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: CC[C@@H](Cn1nc(C)cc1C)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
• InChI: InChI=1S/C37H67N7O7/c1-14-27(20-44-26(10)17-25(9)43-44)33(47)41-29(19-39-36(50)51-37(11,12)13)34(48)40-28(15-21(2)3)30(45)16-24(8)32(46)42-31(23(6)7)35(49)38-18-22(4)5/h17,21-24,27-31,45H,14-16,18-20H2,1-13H3,(H,38,49)(H,39,50)(H,40,48)(H,41,47)(H,42,46)/t24-,27+,28+,29+,30+,31+/m1/s1
• InChIKey: ZFEBFROZYQKAQP-LJXNYGQKSA-N
• XLogP: 3.37
• TPSA: 192.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.99
LogP ≤ 5	3.37
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]butanoyl]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]butanoyl]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 59166665) is tert-butyl N-[(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoyl]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]butanoyl]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]butanoyl]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 CC[C@@H](Cn1nc(C)cc1C)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.

What is the InChIKey of tert-butyl N-[(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoyl]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 ZFEBFROZYQKAQP-LJXNYGQKSA-N. The full InChI is InChI=1S/C37H67N7O7/c1-14-27(20-44-26(10)17-25(9)43-44)33(47)41-29(19-39-36(50)51-37(11,12)13)34(48)40-28(15-21(2)3)30(45)16-24(8)32(46)42-31(23(6)7)35(49)38-18-22(4)5/h17,21-24,27-31,45H,14-16,18-20H2,1-13H3,(H,38,49)(H,39,50)(H,40,48)(H,41,47)(H,42,46)/t24-,27+,28+,29+,30+,31+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]butanoyl]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]butanoyl]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 721.99 g/mol, XLogP of 3.37, 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]butanoyl]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 59166665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).