benzyl 2-[(3S)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate

C33H41N3O10 — CID 46192603

IUPACbenzyl 2-[(3S)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C33H41N3O10/c1-32(2,3)45-30(41)35-25(18-21-12-14-23(15-13-21)44-31(42)46-33(4,5)6)28(39)34-24-16-17-26(37)36(29(24)40)19-27(38)43-20-22-10-8-7-9-11-22/h7-15,24-25H,16-20H2,1-6H3,(H,34,39)(H,35,41)/t24-,25-/m0/s1
InChIKeyMMHSHJDQTHIMOR-DQEYMECFSA-N
MW639.70 g/mol
LogP3.81
Rot. Bonds10

About benzyl 2-[(3S)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate

benzyl 2-[(3S)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate (PubChem CID 46192603) has the molecular formula C33H41N3O10 and a molecular weight of 639.70 g/mol. Its IUPAC name is benzyl 2-[(3S)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(3S)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate
PubChem CID46192603
Molecular FormulaC33H41N3O10
Molecular Weight639.70 g/mol
Exact Mass639.28
IUPAC Namebenzyl 2-[(3S)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C33H41N3O10/c1-32(2,3)45-30(41)35-25(18-21-12-14-23(15-13-21)44-31(42)46-33(4,5)6)28(39)34-24-16-17-26(37)36(29(24)40)19-27(38)43-20-22-10-8-7-9-11-22/h7-15,24-25H,16-20H2,1-6H3,(H,34,39)(H,35,41)/t24-,25-/m0/s1
InChIKeyMMHSHJDQTHIMOR-DQEYMECFSA-N
XLogP3.81
TPSA166.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.70
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze benzyl 2-[(3S)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate with MolForge

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Related Compounds

benzyl 2-[(3S)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate
CID 46192464
benzyl 2-[(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate
CID 177498904
ethyl 2-[(3S)-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate
CID 46192196
benzyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-3,4-dihydro-1-benzazepin-1-yl]acetate
CID 14666416
benzyl 2-methyl-5-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-oxoazepane-1-carboxylate
CID 140506281
tert-butyl N-[1-oxo-3-phenyl-1-(phenylmethoxyamino)propan-2-yl]carbamate
CID 14134551
tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxothietan-3-yl]amino]-3-phenylpropan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 56602499
benzyl 2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]acetate
CID 12854305
tert-butyl 4-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylate
CID 23624856
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 11027493
ethyl 2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetate
CID 70213211
benzyl 2-[[(2S)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetate
CID 175827351

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3S)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate?
The IUPAC name of benzyl 2-[(3S)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate (CID 46192603) is benzyl 2-[(3S)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[(3S)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate?
The canonical SMILES for benzyl 2-[(3S)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)OCc2ccccc2)C1=O.
What is the InChIKey of benzyl 2-[(3S)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate?
The InChIKey is MMHSHJDQTHIMOR-DQEYMECFSA-N. The full InChI is InChI=1S/C33H41N3O10/c1-32(2,3)45-30(41)35-25(18-21-12-14-23(15-13-21)44-31(42)46-33(4,5)6)28(39)34-24-16-17-26(37)36(29(24)40)19-27(38)43-20-22-10-8-7-9-11-22/h7-15,24-25H,16-20H2,1-6H3,(H,34,39)(H,35,41)/t24-,25-/m0/s1.
What are the key properties of benzyl 2-[(3S)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate?
benzyl 2-[(3S)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate has a molecular weight of 639.70 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3S)-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]-2,6-dioxopiperidin-1-yl]acetate is sourced from PubChem (CID 46192603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).