tert-butyl 4-[(1S)-1-amino-2-[[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate

C32H51N5O7 — CID 142442542

About tert-butyl 4-[(1S)-1-amino-2-[[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[(1S)-1-amino-2-[[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 142442542) has the molecular formula C32H51N5O7 and a molecular weight of 617.79 g/mol. Its IUPAC name is tert-butyl 4-[(1S)-1-amino-2-[[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(1S)-1-amino-2-[[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
• PubChem CID: 142442542
• Molecular Formula: C32H51N5O7
• Molecular Weight: 617.79 g/mol
• Exact Mass: 617.38
• IUPAC Name: tert-butyl 4-[(1S)-1-amino-2-[[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@@H](N)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H]1CCOc2ccccc21
• InChI: InChI=1S/C32H51N5O7/c1-31(2,3)43-29(40)34-17-10-9-12-24(27(38)35-23-16-20-42-25-13-8-7-11-22(23)25)36-28(39)26(33)21-14-18-37(19-15-21)30(41)44-32(4,5)6/h7-8,11,13,21,23-24,26H,9-10,12,14-20,33H2,1-6H3,(H,34,40)(H,35,38)(H,36,39)/t23-,24+,26+/m1/s1
• InChIKey: BOORRWGXTBVBGO-USZFVNFHSA-N
• XLogP: 3.78
• TPSA: 161.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.79
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S)-1-amino-2-[[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(1S)-1-amino-2-[[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate (CID 142442542) is tert-butyl 4-[(1S)-1-amino-2-[[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(1S)-1-amino-2-[[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(1S)-1-amino-2-[[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@@H](N)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H]1CCOc2ccccc21.

What is the InChIKey of tert-butyl 4-[(1S)-1-amino-2-[[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate?

The InChIKey is BOORRWGXTBVBGO-USZFVNFHSA-N. The full InChI is InChI=1S/C32H51N5O7/c1-31(2,3)43-29(40)34-17-10-9-12-24(27(38)35-23-16-20-42-25-13-8-7-11-22(23)25)36-28(39)26(33)21-14-18-37(19-15-21)30(41)44-32(4,5)6/h7-8,11,13,21,23-24,26H,9-10,12,14-20,33H2,1-6H3,(H,34,40)(H,35,38)(H,36,39)/t23-,24+,26+/m1/s1.

What are the key properties of tert-butyl 4-[(1S)-1-amino-2-[[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate?

tert-butyl 4-[(1S)-1-amino-2-[[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 617.79 g/mol, XLogP of 3.78, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(1S)-1-amino-2-[[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 142442542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).