[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate

C37H43N3O4 — CID 142435734

IUPAC[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate
SMILESC[C@@H](N[C@H]1CCN(c2ccc(CC(=O)OC[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C37H43N3O4/c1-26(32-16-10-14-28-11-8-9-15-33(28)32)38-30-21-22-40(24-30)31-19-17-27(18-20-31)23-35(41)43-25-34(29-12-6-5-7-13-29)39-36(42)44-37(2,3)4/h5-20,26,30,34,38H,21-25H2,1-4H3,(H,39,42)/t26-,30+,34-/m1/s1
InChIKeyAIRLJQDIEIQKKH-UQXRSUMOSA-N
MW593.77 g/mol
LogP7.12
Rot. Bonds10

About [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate

[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate (PubChem CID 142435734) has the molecular formula C37H43N3O4 and a molecular weight of 593.77 g/mol. Its IUPAC name is [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

Compound Name[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate
PubChem CID142435734
Molecular FormulaC37H43N3O4
Molecular Weight593.77 g/mol
Exact Mass593.33
IUPAC Name[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate
SMILESC[C@@H](N[C@H]1CCN(c2ccc(CC(=O)OC[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C37H43N3O4/c1-26(32-16-10-14-28-11-8-9-15-33(28)32)38-30-21-22-40(24-30)31-19-17-27(18-20-31)23-35(41)43-25-34(29-12-6-5-7-13-29)39-36(42)44-37(2,3)4/h5-20,26,30,34,38H,21-25H2,1-4H3,(H,39,42)/t26-,30+,34-/m1/s1
InChIKeyAIRLJQDIEIQKKH-UQXRSUMOSA-N
XLogP7.12
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate?
The IUPAC name of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate (CID 142435734) is [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate.
What is the SMILES notation for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate?
The canonical SMILES for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate is C[C@@H](N[C@H]1CCN(c2ccc(CC(=O)OC[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)cc2)C1)c1cccc2ccccc12.
What is the InChIKey of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate?
The InChIKey is AIRLJQDIEIQKKH-UQXRSUMOSA-N. The full InChI is InChI=1S/C37H43N3O4/c1-26(32-16-10-14-28-11-8-9-15-33(28)32)38-30-21-22-40(24-30)31-19-17-27(18-20-31)23-35(41)43-25-34(29-12-6-5-7-13-29)39-36(42)44-37(2,3)4/h5-20,26,30,34,38H,21-25H2,1-4H3,(H,39,42)/t26-,30+,34-/m1/s1.
What are the key properties of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate?
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate has a molecular weight of 593.77 g/mol, XLogP of 7.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] 2-[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 142435734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).