tert-butyl N-[[3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoylamino]carbamate

C27H41N5O5 — CID 59415533

About tert-butyl N-[[3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoylamino]carbamate

tert-butyl N-[[3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoylamino]carbamate (PubChem CID 59415533) has the molecular formula C27H41N5O5 and a molecular weight of 515.66 g/mol. Its IUPAC name is tert-butyl N-[[3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoylamino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoylamino]carbamate
• PubChem CID: 59415533
• Molecular Formula: C27H41N5O5
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.31
• IUPAC Name: tert-butyl N-[[3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoylamino]carbamate
• SMILES: CC(C)(C)OC(=O)NNC(=O)NC(C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C27H41N5O5/c1-26(2,3)21(29-24(35)30-31-25(36)37-27(4,5)6)23(34)32-16-10-15-20(32)22(33)28-19-14-9-12-17-11-7-8-13-18(17)19/h7-8,11,13,19-21H,9-10,12,14-16H2,1-6H3,(H,28,33)(H,31,36)(H2,29,30,35)/t19-,20+,21?/m1/s1
• InChIKey: LRTNEBGZVCEFBD-PDYHCXRVSA-N
• XLogP: 3.32
• TPSA: 128.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoylamino]carbamate?

The IUPAC name of tert-butyl N-[[3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoylamino]carbamate (CID 59415533) is tert-butyl N-[[3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoylamino]carbamate.

What is the SMILES notation for tert-butyl N-[[3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoylamino]carbamate?

The canonical SMILES for tert-butyl N-[[3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoylamino]carbamate is CC(C)(C)OC(=O)NNC(=O)NC(C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of tert-butyl N-[[3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoylamino]carbamate?

The InChIKey is LRTNEBGZVCEFBD-PDYHCXRVSA-N. The full InChI is InChI=1S/C27H41N5O5/c1-26(2,3)21(29-24(35)30-31-25(36)37-27(4,5)6)23(34)32-16-10-15-20(32)22(33)28-19-14-9-12-17-11-7-8-13-18(17)19/h7-8,11,13,19-21H,9-10,12,14-16H2,1-6H3,(H,28,33)(H,31,36)(H2,29,30,35)/t19-,20+,21?/m1/s1.

What are the key properties of tert-butyl N-[[3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoylamino]carbamate?

tert-butyl N-[[3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoylamino]carbamate has a molecular weight of 515.66 g/mol, XLogP of 3.32, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoylamino]carbamate is sourced from PubChem (CID 59415533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).