tert-butyl N-[1-[ethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate

C44H57N3O6 — CID 66639728

IUPACtert-butyl N-[1-[ethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
SMILESCCN(CC(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C44H57N3O6/c1-8-47(29-37(45-41(48)52-43(2,3)4)27-33-19-23-39(24-20-33)50-31-35-15-11-9-12-16-35)30-38(46-42(49)53-44(5,6)7)28-34-21-25-40(26-22-34)51-32-36-17-13-10-14-18-36/h9-26,37-38H,8,27-32H2,1-7H3,(H,45,48)(H,46,49)/t37-,38?/m1/s1
InChIKeyUJKISDZFHLVQMH-MLPLAHBKSA-N
MW723.96 g/mol
LogP8.74
Rot. Bonds17

About tert-butyl N-[1-[ethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate

tert-butyl N-[1-[ethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate (PubChem CID 66639728) has the molecular formula C44H57N3O6 and a molecular weight of 723.96 g/mol. Its IUPAC name is tert-butyl N-[1-[ethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[ethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
PubChem CID66639728
Molecular FormulaC44H57N3O6
Molecular Weight723.96 g/mol
Exact Mass723.42
IUPAC Nametert-butyl N-[1-[ethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
SMILESCCN(CC(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C44H57N3O6/c1-8-47(29-37(45-41(48)52-43(2,3)4)27-33-19-23-39(24-20-33)50-31-35-15-11-9-12-16-35)30-38(46-42(49)53-44(5,6)7)28-34-21-25-40(26-22-34)51-32-36-17-13-10-14-18-36/h9-26,37-38H,8,27-32H2,1-7H3,(H,45,48)(H,46,49)/t37-,38?/m1/s1
InChIKeyUJKISDZFHLVQMH-MLPLAHBKSA-N
XLogP8.74
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.96
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[ethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
1,3-thiazol-5-ylmethyl N-[1-[ethyl-[(2R)-3-(4-phenylmethoxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 66639790
tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831
tert-butyl N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamate
CID 142063959
2-amino-N-[1-(diethylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]-4-methylpentanamide
CID 70124186
(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
CID 51357665
tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate
CID 51357113
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15659549
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726
tert-butyl N-[(2R)-3,4-dihydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 51357391
(3S)-3-(methoxycarbonylamino)-4-(4-phenylmethoxyphenyl)butanoic acid
CID 121482434

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[ethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[ethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate (CID 66639728) is tert-butyl N-[1-[ethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[ethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[ethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate is CCN(CC(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[ethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
The InChIKey is UJKISDZFHLVQMH-MLPLAHBKSA-N. The full InChI is InChI=1S/C44H57N3O6/c1-8-47(29-37(45-41(48)52-43(2,3)4)27-33-19-23-39(24-20-33)50-31-35-15-11-9-12-16-35)30-38(46-42(49)53-44(5,6)7)28-34-21-25-40(26-22-34)51-32-36-17-13-10-14-18-36/h9-26,37-38H,8,27-32H2,1-7H3,(H,45,48)(H,46,49)/t37-,38?/m1/s1.
What are the key properties of tert-butyl N-[1-[ethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
tert-butyl N-[1-[ethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate has a molecular weight of 723.96 g/mol, XLogP of 8.74, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[ethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 66639728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).