tert-butyl N-[(2S)-1-[(2S,5S)-5-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-2-methyl-3-oxo-1,4-diazecan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C35H58N6O7 — CID 23646332

About tert-butyl N-[(2S)-1-[(2S,5S)-5-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-2-methyl-3-oxo-1,4-diazecan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,5S)-5-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-2-methyl-3-oxo-1,4-diazecan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 23646332) has the molecular formula C35H58N6O7 and a molecular weight of 674.88 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,5S)-5-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-2-methyl-3-oxo-1,4-diazecan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,5S)-5-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-2-methyl-3-oxo-1,4-diazecan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 23646332
• Molecular Formula: C35H58N6O7
• Molecular Weight: 674.88 g/mol
• Exact Mass: 674.44
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,5S)-5-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-2-methyl-3-oxo-1,4-diazecan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CCCCCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](C)C(=O)N1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C35H58N6O7/c1-21(2)28(32(45)37-20-25-14-16-36-17-15-25)39-30(43)23(5)19-27(42)26-13-11-10-12-18-41(24(6)31(44)38-26)33(46)29(22(3)4)40-34(47)48-35(7,8)9/h14-17,21-24,26-29,42H,10-13,18-20H2,1-9H3,(H,37,45)(H,38,44)(H,39,43)(H,40,47)/t23-,24+,26+,27+,28+,29+/m1/s1
• InChIKey: YXZLNUCZHUWHSH-BSWWUHMMSA-N
• XLogP: 3.05
• TPSA: 179.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.88
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,5S)-5-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-2-methyl-3-oxo-1,4-diazecan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,5S)-5-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-2-methyl-3-oxo-1,4-diazecan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 23646332) is tert-butyl N-[(2S)-1-[(2S,5S)-5-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-2-methyl-3-oxo-1,4-diazecan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,5S)-5-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-2-methyl-3-oxo-1,4-diazecan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,5S)-5-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-2-methyl-3-oxo-1,4-diazecan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@@H]1CCCCCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](C)C(=O)N1)C(=O)NCc1ccncc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,5S)-5-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-2-methyl-3-oxo-1,4-diazecan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YXZLNUCZHUWHSH-BSWWUHMMSA-N. The full InChI is InChI=1S/C35H58N6O7/c1-21(2)28(32(45)37-20-25-14-16-36-17-15-25)39-30(43)23(5)19-27(42)26-13-11-10-12-18-41(24(6)31(44)38-26)33(46)29(22(3)4)40-34(47)48-35(7,8)9/h14-17,21-24,26-29,42H,10-13,18-20H2,1-9H3,(H,37,45)(H,38,44)(H,39,43)(H,40,47)/t23-,24+,26+,27+,28+,29+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,5S)-5-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-2-methyl-3-oxo-1,4-diazecan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,5S)-5-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-2-methyl-3-oxo-1,4-diazecan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 674.88 g/mol, XLogP of 3.05, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,5S)-5-[(1S,3R)-1-hydroxy-3-methyl-4-[[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]amino]-4-oxobutyl]-2-methyl-3-oxo-1,4-diazecan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 23646332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).