tert-butyl N-[(5S)-5-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-6-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexyl]carbamate

C27H42N4O6 — CID 142442797

About tert-butyl N-[(5S)-5-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-6-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexyl]carbamate

tert-butyl N-[(5S)-5-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-6-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexyl]carbamate (PubChem CID 142442797) has the molecular formula C27H42N4O6 and a molecular weight of 518.66 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-6-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S)-5-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-6-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexyl]carbamate
• PubChem CID: 142442797
• Molecular Formula: C27H42N4O6
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.31
• IUPAC Name: tert-butyl N-[(5S)-5-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-6-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@@H](N)C1CCOCC1)C(=O)N[C@@H]1CCOc2ccccc21
• InChI: InChI=1S/C27H42N4O6/c1-27(2,3)37-26(34)29-14-7-6-9-21(31-25(33)23(28)18-11-15-35-16-12-18)24(32)30-20-13-17-36-22-10-5-4-8-19(20)22/h4-5,8,10,18,20-21,23H,6-7,9,11-17,28H2,1-3H3,(H,29,34)(H,30,32)(H,31,33)/t20-,21+,23+/m1/s1
• InChIKey: JHVJYTLMZHCRLD-GIWBLDEGSA-N
• XLogP: 2.56
• TPSA: 141.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-6-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[(5S)-5-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-6-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexyl]carbamate (CID 142442797) is tert-butyl N-[(5S)-5-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-6-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S)-5-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-6-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(5S)-5-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-6-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexyl]carbamate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@@H](N)C1CCOCC1)C(=O)N[C@@H]1CCOc2ccccc21.

What is the InChIKey of tert-butyl N-[(5S)-5-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-6-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexyl]carbamate?

The InChIKey is JHVJYTLMZHCRLD-GIWBLDEGSA-N. The full InChI is InChI=1S/C27H42N4O6/c1-27(2,3)37-26(34)29-14-7-6-9-21(31-25(33)23(28)18-11-15-35-16-12-18)24(32)30-20-13-17-36-22-10-5-4-8-19(20)22/h4-5,8,10,18,20-21,23H,6-7,9,11-17,28H2,1-3H3,(H,29,34)(H,30,32)(H,31,33)/t20-,21+,23+/m1/s1.

What are the key properties of tert-butyl N-[(5S)-5-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-6-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexyl]carbamate?

tert-butyl N-[(5S)-5-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-6-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexyl]carbamate has a molecular weight of 518.66 g/mol, XLogP of 2.56, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S)-5-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-6-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 142442797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).