propan-2-yl 2-[4-[(1R,3S)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]acetate

C33H40FNO4 — CID 67296148

IUPACpropan-2-yl 2-[4-[(1R,3S)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]acetate
SMILESCC(C)OC(=O)Cc1ccc([C@@H]2CC[C@H](N(C(=O)OC(C)(C)C)[C@H](C)c3ccc(F)c4ccccc34)C2)cc1
InChIInChI=1S/C33H40FNO4/c1-21(2)38-31(36)19-23-11-13-24(14-12-23)25-15-16-26(20-25)35(32(37)39-33(4,5)6)22(3)27-17-18-30(34)29-10-8-7-9-28(27)29/h7-14,17-18,21-22,25-26H,15-16,19-20H2,1-6H3/t22-,25-,26+/m1/s1
InChIKeyRDZQWCIPOGZUHZ-RCXJIHSJSA-N
MW533.68 g/mol
LogP8.11
Rot. Bonds7

About propan-2-yl 2-[4-[(1R,3S)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]acetate

propan-2-yl 2-[4-[(1R,3S)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]acetate (PubChem CID 67296148) has the molecular formula C33H40FNO4 and a molecular weight of 533.68 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(1R,3S)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(1R,3S)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]acetate
PubChem CID67296148
Molecular FormulaC33H40FNO4
Molecular Weight533.68 g/mol
Exact Mass533.29
IUPAC Namepropan-2-yl 2-[4-[(1R,3S)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]acetate
SMILESCC(C)OC(=O)Cc1ccc([C@@H]2CC[C@H](N(C(=O)OC(C)(C)C)[C@H](C)c3ccc(F)c4ccccc34)C2)cc1
InChIInChI=1S/C33H40FNO4/c1-21(2)38-31(36)19-23-11-13-24(14-12-23)25-15-16-26(20-25)35(32(37)39-33(4,5)6)22(3)27-17-18-30(34)29-10-8-7-9-28(27)29/h7-14,17-18,21-22,25-26H,15-16,19-20H2,1-6H3/t22-,25-,26+/m1/s1
InChIKeyRDZQWCIPOGZUHZ-RCXJIHSJSA-N
XLogP8.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 2-[4-[(1R,3S)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(1R,3S)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]acetate?
The IUPAC name of propan-2-yl 2-[4-[(1R,3S)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]acetate (CID 67296148) is propan-2-yl 2-[4-[(1R,3S)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]acetate.
What is the SMILES notation for propan-2-yl 2-[4-[(1R,3S)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]acetate?
The canonical SMILES for propan-2-yl 2-[4-[(1R,3S)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]acetate is CC(C)OC(=O)Cc1ccc([C@@H]2CC[C@H](N(C(=O)OC(C)(C)C)[C@H](C)c3ccc(F)c4ccccc34)C2)cc1.
What is the InChIKey of propan-2-yl 2-[4-[(1R,3S)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]acetate?
The InChIKey is RDZQWCIPOGZUHZ-RCXJIHSJSA-N. The full InChI is InChI=1S/C33H40FNO4/c1-21(2)38-31(36)19-23-11-13-24(14-12-23)25-15-16-26(20-25)35(32(37)39-33(4,5)6)22(3)27-17-18-30(34)29-10-8-7-9-28(27)29/h7-14,17-18,21-22,25-26H,15-16,19-20H2,1-6H3/t22-,25-,26+/m1/s1.
What are the key properties of propan-2-yl 2-[4-[(1R,3S)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]acetate?
propan-2-yl 2-[4-[(1R,3S)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]acetate has a molecular weight of 533.68 g/mol, XLogP of 8.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(1R,3S)-3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentyl]phenyl]acetate is sourced from PubChem (CID 67296148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).