5-O-benzyl 1-O-methyl (2R)-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioate

About 5-O-benzyl 1-O-methyl (2R)-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioate

5-O-benzyl 1-O-methyl (2R)-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioate (PubChem CID 10578952) has the molecular formula C30H39N3O8 and a molecular weight of 569.66 g/mol. Its IUPAC name is 5-O-benzyl 1-O-methyl (2R)-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioate.

Molecular Properties

Compound Name	5-O-benzyl 1-O-methyl (2R)-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioate
PubChem CID	10578952
Molecular Formula	C30H39N3O8
Molecular Weight	569.66 g/mol
Exact Mass	569.27
IUPAC Name	5-O-benzyl 1-O-methyl (2R)-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioate
SMILES	COC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChI	InChI=1S/C30H39N3O8/c1-30(2,3)41-29(38)33-24(19-21-11-7-5-8-12-21)27(36)31-18-17-25(34)32-23(28(37)39-4)15-16-26(35)40-20-22-13-9-6-10-14-22/h5-14,23-24H,15-20H2,1-4H3,(H,31,36)(H,32,34)(H,33,38)/t23-,24+/m1/s1
InChIKey	BNSRSGVNPVMZLL-RPWUZVMVSA-N
XLogP	2.81
TPSA	149.13 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	14
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-methyl (2R)-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioate?

The IUPAC name of 5-O-benzyl 1-O-methyl (2R)-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioate (CID 10578952) is 5-O-benzyl 1-O-methyl (2R)-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioate.

What is the SMILES notation for 5-O-benzyl 1-O-methyl (2R)-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioate?

The canonical SMILES for 5-O-benzyl 1-O-methyl (2R)-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioate is COC(=O)[C@@H](CCC(=O)OCc1ccccc1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of 5-O-benzyl 1-O-methyl (2R)-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioate?

The InChIKey is BNSRSGVNPVMZLL-RPWUZVMVSA-N. The full InChI is InChI=1S/C30H39N3O8/c1-30(2,3)41-29(38)33-24(19-21-11-7-5-8-12-21)27(36)31-18-17-25(34)32-23(28(37)39-4)15-16-26(35)40-20-22-13-9-6-10-14-22/h5-14,23-24H,15-20H2,1-4H3,(H,31,36)(H,32,34)(H,33,38)/t23-,24+/m1/s1.

What are the key properties of 5-O-benzyl 1-O-methyl (2R)-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioate?

5-O-benzyl 1-O-methyl (2R)-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioate has a molecular weight of 569.66 g/mol, XLogP of 2.81, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-benzyl 1-O-methyl (2R)-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioate is sourced from PubChem (CID 10578952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).