tert-butyl 3-[(1R,2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]cyclohexyl]propanoate

About tert-butyl 3-[(1R,2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]cyclohexyl]propanoate

tert-butyl 3-[(1R,2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]cyclohexyl]propanoate (PubChem CID 69284585) has the molecular formula C28H43N3O7 and a molecular weight of 533.67 g/mol. Its IUPAC name is tert-butyl 3-[(1R,2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]cyclohexyl]propanoate.

Molecular Properties

Compound Name	tert-butyl 3-[(1R,2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]cyclohexyl]propanoate
PubChem CID	69284585
Molecular Formula	C28H43N3O7
Molecular Weight	533.67 g/mol
Exact Mass	533.31
IUPAC Name	tert-butyl 3-[(1R,2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]cyclohexyl]propanoate
SMILES	CC(C)(C)OC(=O)CC[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CC[C@@H]1NC(=O)CNC(=O)OCc1ccccc1
InChI	InChI=1S/C28H43N3O7/c1-27(2,3)37-24(33)15-12-20-16-21(30-26(35)38-28(4,5)6)13-14-22(20)31-23(32)17-29-25(34)36-18-19-10-8-7-9-11-19/h7-11,20-22H,12-18H2,1-6H3,(H,29,34)(H,30,35)(H,31,32)/t20-,21-,22+/m1/s1
InChIKey	XPKXLTSJJKDSCS-VSKRKVRLSA-N
XLogP	4.21
TPSA	132.06 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1R,2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]cyclohexyl]propanoate?

The IUPAC name of tert-butyl 3-[(1R,2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]cyclohexyl]propanoate (CID 69284585) is tert-butyl 3-[(1R,2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]cyclohexyl]propanoate.

What is the SMILES notation for tert-butyl 3-[(1R,2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]cyclohexyl]propanoate?

The canonical SMILES for tert-butyl 3-[(1R,2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]cyclohexyl]propanoate is CC(C)(C)OC(=O)CC[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CC[C@@H]1NC(=O)CNC(=O)OCc1ccccc1.

What is the InChIKey of tert-butyl 3-[(1R,2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]cyclohexyl]propanoate?

The InChIKey is XPKXLTSJJKDSCS-VSKRKVRLSA-N. The full InChI is InChI=1S/C28H43N3O7/c1-27(2,3)37-24(33)15-12-20-16-21(30-26(35)38-28(4,5)6)13-14-22(20)31-23(32)17-29-25(34)36-18-19-10-8-7-9-11-19/h7-11,20-22H,12-18H2,1-6H3,(H,29,34)(H,30,35)(H,31,32)/t20-,21-,22+/m1/s1.

What are the key properties of tert-butyl 3-[(1R,2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]cyclohexyl]propanoate?

tert-butyl 3-[(1R,2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]cyclohexyl]propanoate has a molecular weight of 533.67 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(1R,2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]cyclohexyl]propanoate is sourced from PubChem (CID 69284585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).