tert-butyl N-[(1S)-2-[[(11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-10-oxo-11-phenylundecyl]amino]-2-oxo-1-phenylethyl]carbamate

C35H51N3O6 — CID 147422632

IUPACtert-butyl N-[(1S)-2-[[(11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-10-oxo-11-phenylundecyl]amino]-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)CCCCCCCCCNC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)c1ccccc1
InChIInChI=1S/C35H51N3O6/c1-34(2,3)43-32(41)37-29(26-20-14-12-15-21-26)28(39)24-18-10-8-7-9-11-19-25-36-31(40)30(27-22-16-13-17-23-27)38-33(42)44-35(4,5)6/h12-17,20-23,29-30H,7-11,18-19,24-25H2,1-6H3,(H,36,40)(H,37,41)(H,38,42)/t29-,30-/m0/s1
InChIKeyDSUDWGMWUHODAR-KYJUHHDHSA-N
MW609.81 g/mol
LogP7.32
Rot. Bonds16

About tert-butyl N-[(1S)-2-[[(11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-10-oxo-11-phenylundecyl]amino]-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[(1S)-2-[[(11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-10-oxo-11-phenylundecyl]amino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 147422632) has the molecular formula C35H51N3O6 and a molecular weight of 609.81 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[[(11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-10-oxo-11-phenylundecyl]amino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[[(11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-10-oxo-11-phenylundecyl]amino]-2-oxo-1-phenylethyl]carbamate
PubChem CID147422632
Molecular FormulaC35H51N3O6
Molecular Weight609.81 g/mol
Exact Mass609.38
IUPAC Nametert-butyl N-[(1S)-2-[[(11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-10-oxo-11-phenylundecyl]amino]-2-oxo-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)CCCCCCCCCNC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)c1ccccc1
InChIInChI=1S/C35H51N3O6/c1-34(2,3)43-32(41)37-29(26-20-14-12-15-21-26)28(39)24-18-10-8-7-9-11-19-25-36-31(40)30(27-22-16-13-17-23-27)38-33(42)44-35(4,5)6/h12-17,20-23,29-30H,7-11,18-19,24-25H2,1-6H3,(H,36,40)(H,37,41)(H,38,42)/t29-,30-/m0/s1
InChIKeyDSUDWGMWUHODAR-KYJUHHDHSA-N
XLogP7.32
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.81
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-2-[[(11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-10-oxo-11-phenylundecyl]amino]-2-oxo-1-phenylethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]carbamate
CID 110406811
tert-butyl N-[(1S)-3-hydroxy-2-oxo-1-phenylpropyl]carbamate
CID 91260238
tert-butyl N-[(1S)-2-[2-[[10-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]ethylamino]-10-oxodeca-4,6-diynoyl]amino]ethylamino]-2-oxo-1-phenylethyl]carbamate
CID 153190765
tert-butyl N-[(1S)-2-[2-(4-fluorophenyl)ethylamino]-2-oxo-1-phenylethyl]carbamate
CID 69267743
tert-butyl N-(2-hydrazinyl-2-oxo-1-phenylethyl)carbamate
CID 546260
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
tert-butyl N-[2-(iodoamino)-2-oxo-1-phenylethyl]carbamate
CID 87741813
tert-butyl N-[2-(methoxyamino)-2-oxo-1-phenylethyl]carbamate
CID 110611851
tert-butyl N-[(1S)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 101461135
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
tert-butyl N-(3,3-dimethyl-2-oxo-1-phenylbutyl)carbamate
CID 15864552
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[[(11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-10-oxo-11-phenylundecyl]amino]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[[(11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-10-oxo-11-phenylundecyl]amino]-2-oxo-1-phenylethyl]carbamate (CID 147422632) is tert-butyl N-[(1S)-2-[[(11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-10-oxo-11-phenylundecyl]amino]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[[(11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-10-oxo-11-phenylundecyl]amino]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[[(11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-10-oxo-11-phenylundecyl]amino]-2-oxo-1-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)CCCCCCCCCNC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-2-[[(11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-10-oxo-11-phenylundecyl]amino]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is DSUDWGMWUHODAR-KYJUHHDHSA-N. The full InChI is InChI=1S/C35H51N3O6/c1-34(2,3)43-32(41)37-29(26-20-14-12-15-21-26)28(39)24-18-10-8-7-9-11-19-25-36-31(40)30(27-22-16-13-17-23-27)38-33(42)44-35(4,5)6/h12-17,20-23,29-30H,7-11,18-19,24-25H2,1-6H3,(H,36,40)(H,37,41)(H,38,42)/t29-,30-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[[(11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-10-oxo-11-phenylundecyl]amino]-2-oxo-1-phenylethyl]carbamate?
tert-butyl N-[(1S)-2-[[(11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-10-oxo-11-phenylundecyl]amino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 609.81 g/mol, XLogP of 7.32, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[[(11S)-11-[(2-methylpropan-2-yl)oxycarbonylamino]-10-oxo-11-phenylundecyl]amino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 147422632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).