diethyl 2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate

C35H49N3O9 — CID 11050595

About diethyl 2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate

diethyl 2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate (PubChem CID 11050595) has the molecular formula C35H49N3O9 and a molecular weight of 655.79 g/mol. Its IUPAC name is diethyl 2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate
• PubChem CID: 11050595
• Molecular Formula: C35H49N3O9
• Molecular Weight: 655.79 g/mol
• Exact Mass: 655.35
• IUPAC Name: diethyl 2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate
• SMILES: CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)OCC)C(=O)OCC)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C35H49N3O9/c1-7-10-14-21-36-30(39)27(23-25-17-19-26(20-18-25)46-29(32(41)44-8-2)33(42)45-9-3)37-31(40)28(22-24-15-12-11-13-16-24)38-34(43)47-35(4,5)6/h11-13,15-20,27-29H,7-10,14,21-23H2,1-6H3,(H,36,39)(H,37,40)(H,38,43)/t27-,28-/m0/s1
• InChIKey: NBXNPVTXOLSETM-NSOVKSMOSA-N
• XLogP: 4.03
• TPSA: 158.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.79
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate?

The IUPAC name of diethyl 2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate (CID 11050595) is diethyl 2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate.

What is the SMILES notation for diethyl 2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate?

The canonical SMILES for diethyl 2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate is CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)OCC)C(=O)OCC)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of diethyl 2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate?

The InChIKey is NBXNPVTXOLSETM-NSOVKSMOSA-N. The full InChI is InChI=1S/C35H49N3O9/c1-7-10-14-21-36-30(39)27(23-25-17-19-26(20-18-25)46-29(32(41)44-8-2)33(42)45-9-3)37-31(40)28(22-24-15-12-11-13-16-24)38-34(43)47-35(4,5)6/h11-13,15-20,27-29H,7-10,14,21-23H2,1-6H3,(H,36,39)(H,37,40)(H,38,43)/t27-,28-/m0/s1.

What are the key properties of diethyl 2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate?

diethyl 2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate has a molecular weight of 655.79 g/mol, XLogP of 4.03, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate is sourced from PubChem (CID 11050595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).