benzyl (2S)-4-[6-iodo-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C37H46IN3O8 — CID 132564000

IUPACbenzyl (2S)-4-[6-iodo-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCc1cnc(I)c(CC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C37H46IN3O8/c1-36(2,3)48-34(44)40-29(32(42)46-23-25-13-9-7-10-14-25)19-17-27-21-28(31(38)39-22-27)18-20-30(41-35(45)49-37(4,5)6)33(43)47-24-26-15-11-8-12-16-26/h7-16,21-22,29-30H,17-20,23-24H2,1-6H3,(H,40,44)(H,41,45)/t29-,30-/m0/s1
InChIKeyQUOQZWLZDKBEEU-KYJUHHDHSA-N
MW787.69 g/mol
LogP6.82
Rot. Bonds14

About benzyl (2S)-4-[6-iodo-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

benzyl (2S)-4-[6-iodo-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 132564000) has the molecular formula C37H46IN3O8 and a molecular weight of 787.69 g/mol. Its IUPAC name is benzyl (2S)-4-[6-iodo-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namebenzyl (2S)-4-[6-iodo-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID132564000
Molecular FormulaC37H46IN3O8
Molecular Weight787.69 g/mol
Exact Mass787.23
IUPAC Namebenzyl (2S)-4-[6-iodo-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCc1cnc(I)c(CC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)c1)C(=O)OCc1ccccc1
InChIInChI=1S/C37H46IN3O8/c1-36(2,3)48-34(44)40-29(32(42)46-23-25-13-9-7-10-14-25)19-17-27-21-28(31(38)39-22-27)18-20-30(41-35(45)49-37(4,5)6)33(43)47-24-26-15-11-8-12-16-26/h7-16,21-22,29-30H,17-20,23-24H2,1-6H3,(H,40,44)(H,41,45)/t29-,30-/m0/s1
InChIKeyQUOQZWLZDKBEEU-KYJUHHDHSA-N
XLogP6.82
TPSA142.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.69
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze benzyl (2S)-4-[6-iodo-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-phenyl-1H-imidazol-2-yl)butanoate
CID 20739798
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
[4-(nitrooxymethyl)phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 59287481
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390
benzyl 5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;ethanol
CID 66769945
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 118288437

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-[6-iodo-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of benzyl (2S)-4-[6-iodo-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 132564000) is benzyl (2S)-4-[6-iodo-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for benzyl (2S)-4-[6-iodo-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for benzyl (2S)-4-[6-iodo-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)N[C@@H](CCc1cnc(I)c(CC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)c1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-4-[6-iodo-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is QUOQZWLZDKBEEU-KYJUHHDHSA-N. The full InChI is InChI=1S/C37H46IN3O8/c1-36(2,3)48-34(44)40-29(32(42)46-23-25-13-9-7-10-14-25)19-17-27-21-28(31(38)39-22-27)18-20-30(41-35(45)49-37(4,5)6)33(43)47-24-26-15-11-8-12-16-26/h7-16,21-22,29-30H,17-20,23-24H2,1-6H3,(H,40,44)(H,41,45)/t29-,30-/m0/s1.
What are the key properties of benzyl (2S)-4-[6-iodo-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
benzyl (2S)-4-[6-iodo-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 787.69 g/mol, XLogP of 6.82, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-[6-iodo-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 132564000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).