tert-butyl N-[(2S)-1-[[5,5-dimethoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate

C26H41N3O7 — CID 90201975

About tert-butyl N-[(2S)-1-[[5,5-dimethoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[5,5-dimethoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate (PubChem CID 90201975) has the molecular formula C26H41N3O7 and a molecular weight of 507.63 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[5,5-dimethoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[5,5-dimethoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 90201975
• Molecular Formula: C26H41N3O7
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.29
• IUPAC Name: tert-butyl N-[(2S)-1-[[5,5-dimethoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate
• SMILES: COC(CCC(NC(=O)[C@H](CCO)NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc21)OC
• InChI: InChI=1S/C26H41N3O7/c1-26(2,3)36-25(33)29-21(15-16-30)24(32)28-20(13-14-22(34-4)35-5)23(31)27-19-12-8-10-17-9-6-7-11-18(17)19/h6-7,9,11,19-22,30H,8,10,12-16H2,1-5H3,(H,27,31)(H,28,32)(H,29,33)/t19-,20?,21+/m1/s1
• InChIKey: LXQPHCPGCGCLQR-TYVLQRECSA-N
• XLogP: 2.34
• TPSA: 135.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[5,5-dimethoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[5,5-dimethoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate (CID 90201975) is tert-butyl N-[(2S)-1-[[5,5-dimethoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[5,5-dimethoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[5,5-dimethoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate is COC(CCC(NC(=O)[C@H](CCO)NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc21)OC.

What is the InChIKey of tert-butyl N-[(2S)-1-[[5,5-dimethoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate?

The InChIKey is LXQPHCPGCGCLQR-TYVLQRECSA-N. The full InChI is InChI=1S/C26H41N3O7/c1-26(2,3)36-25(33)29-21(15-16-30)24(32)28-20(13-14-22(34-4)35-5)23(31)27-19-12-8-10-17-9-6-7-11-18(17)19/h6-7,9,11,19-22,30H,8,10,12-16H2,1-5H3,(H,27,31)(H,28,32)(H,29,33)/t19-,20?,21+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[5,5-dimethoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[5,5-dimethoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate has a molecular weight of 507.63 g/mol, XLogP of 2.34, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[5,5-dimethoxy-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]pentan-2-yl]amino]-4-hydroxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90201975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).