4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-2-oxo-4-phenylbutyl]butanedioate

C45H55N3O10 — CID 158703503

About 4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-2-oxo-4-phenylbutyl]butanedioate

4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-2-oxo-4-phenylbutyl]butanedioate (PubChem CID 158703503) has the molecular formula C45H55N3O10 and a molecular weight of 797.95 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-2-oxo-4-phenylbutyl]butanedioate.

Molecular Properties

• Compound Name: 4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-2-oxo-4-phenylbutyl]butanedioate
• PubChem CID: 158703503
• Molecular Formula: C45H55N3O10
• Molecular Weight: 797.95 g/mol
• Exact Mass: 797.39
• IUPAC Name: 4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-2-oxo-4-phenylbutyl]butanedioate
• SMILES: COC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C45H55N3O10/c1-43(2,3)57-38(50)27-30(39(51)55-7)26-37(49)36(25-29-15-9-8-10-16-29)46-40(52)45(21-23-48(24-22-45)42(54)58-44(4,5)6)47-41(53)56-28-35-33-19-13-11-17-31(33)32-18-12-14-20-34(32)35/h8-20,30,35-36H,21-28H2,1-7H3,(H,46,52)(H,47,53)/t30-,36-/m0/s1
• InChIKey: JBVLDYMANKFHDW-ARPOTICCSA-N
• XLogP: 6.50
• TPSA: 166.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.95
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-2-oxo-4-phenylbutyl]butanedioate?

The IUPAC name of 4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-2-oxo-4-phenylbutyl]butanedioate (CID 158703503) is 4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-2-oxo-4-phenylbutyl]butanedioate.

What is the SMILES notation for 4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-2-oxo-4-phenylbutyl]butanedioate?

The canonical SMILES for 4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-2-oxo-4-phenylbutyl]butanedioate is COC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of 4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-2-oxo-4-phenylbutyl]butanedioate?

The InChIKey is JBVLDYMANKFHDW-ARPOTICCSA-N. The full InChI is InChI=1S/C45H55N3O10/c1-43(2,3)57-38(50)27-30(39(51)55-7)26-37(49)36(25-29-15-9-8-10-16-29)46-40(52)45(21-23-48(24-22-45)42(54)58-44(4,5)6)47-41(53)56-28-35-33-19-13-11-17-31(33)32-18-12-14-20-34(32)35/h8-20,30,35-36H,21-28H2,1-7H3,(H,46,52)(H,47,53)/t30-,36-/m0/s1.

What are the key properties of 4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-2-oxo-4-phenylbutyl]butanedioate?

4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-2-oxo-4-phenylbutyl]butanedioate has a molecular weight of 797.95 g/mol, XLogP of 6.50, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-tert-butyl 1-O-methyl (2S)-2-[(3S)-3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]-2-oxo-4-phenylbutyl]butanedioate is sourced from PubChem (CID 158703503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).