tert-butyl (2R,4R)-4-hydroxy-2-[4-[(1S)-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrolidine-1-carboxylate

C27H42N2O7 — CID 11409564

IUPACtert-butyl (2R,4R)-4-hydroxy-2-[4-[(1S)-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)OC(C)(C)C)c1ccc([C@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H42N2O7/c1-25(2,3)34-22(31)15-20(28-23(32)35-26(4,5)6)17-10-12-18(13-11-17)21-14-19(30)16-29(21)24(33)36-27(7,8)9/h10-13,19-21,30H,14-16H2,1-9H3,(H,28,32)/t19-,20+,21-/m1/s1
InChIKeyHAJGATCEZBTPPP-QHAWAJNXSA-N
MW506.64 g/mol
LogP5.03
Rot. Bonds5

About tert-butyl (2R,4R)-4-hydroxy-2-[4-[(1S)-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-4-hydroxy-2-[4-[(1S)-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrolidine-1-carboxylate (PubChem CID 11409564) has the molecular formula C27H42N2O7 and a molecular weight of 506.64 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-hydroxy-2-[4-[(1S)-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-hydroxy-2-[4-[(1S)-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrolidine-1-carboxylate
PubChem CID11409564
Molecular FormulaC27H42N2O7
Molecular Weight506.64 g/mol
Exact Mass506.30
IUPAC Nametert-butyl (2R,4R)-4-hydroxy-2-[4-[(1S)-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)OC(C)(C)C)c1ccc([C@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H42N2O7/c1-25(2,3)34-22(31)15-20(28-23(32)35-26(4,5)6)17-10-12-18(13-11-17)21-14-19(30)16-29(21)24(33)36-27(7,8)9/h10-13,19-21,30H,14-16H2,1-9H3,(H,28,32)/t19-,20+,21-/m1/s1
InChIKeyHAJGATCEZBTPPP-QHAWAJNXSA-N
XLogP5.03
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,4R)-4-hydroxy-2-[4-[(1S)-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 6636318
methyl (2S)-1-[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]pyrrolidine-2-carboxylate
CID 127034134
methyl (2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoate
CID 127034403
3-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 2756815
(3R)-3-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 7009108
(3S)-3-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
CID 2734490
tert-butyl 2-[benzyl-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]acetate
CID 44337801
(3S)-3-(((tert-butoxy)carbonyl)amino)-4-(4-methylphenyl)butanoic acid
CID 2761607
(R)-3-((tert-Butoxycarbonyl)amino)-3-(4-(trifluoromethyl)phenyl)propanoic acid
CID 2761734
(3R)-3-(((tert-butoxy)carbonyl)amino)-3-(4-methylphenyl)propanoic acid
CID 2761754
(3S)-3-(((tert-butoxy)carbonyl)amino)-3-(4-methylphenyl)propanoic acid
CID 7010261
(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoic acid
CID 10716395

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-hydroxy-2-[4-[(1S)-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-hydroxy-2-[4-[(1S)-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrolidine-1-carboxylate (CID 11409564) is tert-butyl (2R,4R)-4-hydroxy-2-[4-[(1S)-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-hydroxy-2-[4-[(1S)-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-hydroxy-2-[4-[(1S)-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)C[C@H](NC(=O)OC(C)(C)C)c1ccc([C@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R,4R)-4-hydroxy-2-[4-[(1S)-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrolidine-1-carboxylate?
The InChIKey is HAJGATCEZBTPPP-QHAWAJNXSA-N. The full InChI is InChI=1S/C27H42N2O7/c1-25(2,3)34-22(31)15-20(28-23(32)35-26(4,5)6)17-10-12-18(13-11-17)21-14-19(30)16-29(21)24(33)36-27(7,8)9/h10-13,19-21,30H,14-16H2,1-9H3,(H,28,32)/t19-,20+,21-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-4-hydroxy-2-[4-[(1S)-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-4-hydroxy-2-[4-[(1S)-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrolidine-1-carboxylate has a molecular weight of 506.64 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-hydroxy-2-[4-[(1S)-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11409564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).