tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate

C33H45NO6 — CID 11215001

IUPACtert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1COC[C@]1(C(=O)OC(C)(C)C)[C@H]1COC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C33H45NO6/c1-23(25-16-12-9-13-17-25)34(18-24-14-10-8-11-15-24)28-21-38-22-33(28,30(36)40-32(5,6)7)27-20-37-19-26(27)29(35)39-31(2,3)4/h8-17,23,26-28H,18-22H2,1-7H3/t23-,26+,27-,28-,33-/m0/s1
InChIKeyXWYVDAYBOLJUQO-LIPRDZCJSA-N
MW551.72 g/mol
LogP5.58
Rot. Bonds8

About tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate

tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate (PubChem CID 11215001) has the molecular formula C33H45NO6 and a molecular weight of 551.72 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate
PubChem CID11215001
Molecular FormulaC33H45NO6
Molecular Weight551.72 g/mol
Exact Mass551.32
IUPAC Nametert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1COC[C@]1(C(=O)OC(C)(C)C)[C@H]1COC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C33H45NO6/c1-23(25-16-12-9-13-17-25)34(18-24-14-10-8-11-15-24)28-21-38-22-33(28,30(36)40-32(5,6)7)27-20-37-19-26(27)29(35)39-31(2,3)4/h8-17,23,26-28H,18-22H2,1-7H3/t23-,26+,27-,28-,33-/m0/s1
InChIKeyXWYVDAYBOLJUQO-LIPRDZCJSA-N
XLogP5.58
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.72
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate with MolForge

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Related Compounds

(2R,3R,5S,6R,7aS)-6-tert-butyl 2,7a-dimethyl 2-methyl-5-phenyl-3-((E)-styryl)hexahydro-1H-pyrrolizine-2,6,7a-tricarboxylate
CID 70698511
trimethyl (2R,3S)-1-benzyl-5-phenylpyrrolidine-2,3,4-tricarboxylate
CID 134924301
tert-butyl 3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 138973078
tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 138973735
diethyl 2-[(2S)-2-(dibenzylamino)-3-phenylpropyl]-2-(oxolan-3-yl)propanedioate
CID 141874675
(4S,5S,6S)-4-[(1S)-1-(dibenzylamino)ethyl]-3,10,13-trioxadispiro[4.0.46.35]tridecan-7-one
CID 10895104
tert-butyl (3S,4R)-4-(dibenzylamino)-3-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate
CID 11168650
tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[[(3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-2-oxooxolan-3-yl]methyl]oxolane-3-carboxylate
CID 11285425
tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(5-oxo-2H-furan-4-yl)methyl]oxolane-3-carboxylate
CID 11352028
tert-butyl (3S,4R)-4-(dibenzylamino)-3-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate
CID 11364671
methyl (2R,3S,3aS,6aR)-1-benzyl-6-oxo-2-phenyl-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3-carboxylate
CID 24807597
(4S,5S,6R)-4-[(1S)-1-(dibenzylamino)ethyl]-3,10,13-trioxadispiro[4.0.46.35]tridecan-7-one
CID 102247405

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate (CID 11215001) is tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate is C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1COC[C@]1(C(=O)OC(C)(C)C)[C@H]1COC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate?
The InChIKey is XWYVDAYBOLJUQO-LIPRDZCJSA-N. The full InChI is InChI=1S/C33H45NO6/c1-23(25-16-12-9-13-17-25)34(18-24-14-10-8-11-15-24)28-21-38-22-33(28,30(36)40-32(5,6)7)27-20-37-19-26(27)29(35)39-31(2,3)4/h8-17,23,26-28H,18-22H2,1-7H3/t23-,26+,27-,28-,33-/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate?
tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate has a molecular weight of 551.72 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]oxolan-3-yl]oxolane-3-carboxylate is sourced from PubChem (CID 11215001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).