tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-2-oxo-1-[(3S)-oxolan-3-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C36H59N5O8 — CID 70327816

About tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-2-oxo-1-[(3S)-oxolan-3-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-2-oxo-1-[(3S)-oxolan-3-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70327816) has the molecular formula C36H59N5O8 and a molecular weight of 689.90 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-2-oxo-1-[(3S)-oxolan-3-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-2-oxo-1-[(3S)-oxolan-3-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70327816
• Molecular Formula: C36H59N5O8
• Molecular Weight: 689.90 g/mol
• Exact Mass: 689.44
• IUPAC Name: tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-2-oxo-1-[(3S)-oxolan-3-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)C(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H]1CCOC1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C36H59N5O8/c1-21(2)17-27(28(42)18-23(5)31(43)38-24(6)32(44)37-19-25-13-11-10-12-14-25)39-34(46)30(26-15-16-48-20-26)40-33(45)29(22(3)4)41-35(47)49-36(7,8)9/h10-14,21-24,26-30,42H,15-20H2,1-9H3,(H,37,44)(H,38,43)(H,39,46)(H,40,45)(H,41,47)/t23-,24+,26-,27+,28+,29+,30?/m1/s1
• InChIKey: NIMZUWROCIANJF-RAMPJPDYSA-N
• XLogP: 2.80
• TPSA: 184.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.90
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-2-oxo-1-[(3S)-oxolan-3-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-2-oxo-1-[(3S)-oxolan-3-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70327816) is tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-2-oxo-1-[(3S)-oxolan-3-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-2-oxo-1-[(3S)-oxolan-3-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-2-oxo-1-[(3S)-oxolan-3-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C[C@H](NC(=O)C(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H]1CCOC1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)NCc1ccccc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-2-oxo-1-[(3S)-oxolan-3-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NIMZUWROCIANJF-RAMPJPDYSA-N. The full InChI is InChI=1S/C36H59N5O8/c1-21(2)17-27(28(42)18-23(5)31(43)38-24(6)32(44)37-19-25-13-11-10-12-14-25)39-34(46)30(26-15-16-48-20-26)40-33(45)29(22(3)4)41-35(47)49-36(7,8)9/h10-14,21-24,26-30,42H,15-20H2,1-9H3,(H,37,44)(H,38,43)(H,39,46)(H,40,45)(H,41,47)/t23-,24+,26-,27+,28+,29+,30?/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-2-oxo-1-[(3S)-oxolan-3-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-2-oxo-1-[(3S)-oxolan-3-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 689.90 g/mol, XLogP of 2.80, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[2-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-2-oxo-1-[(3S)-oxolan-3-yl]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70327816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).