benzyl (2S)-2-[[(2S)-2-(benzylamino)-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methylpentanoate

C33H40N2O5 — CID 10951691

IUPACbenzyl (2S)-2-[[(2S)-2-(benzylamino)-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H](NCc1ccccc1)[C@H]1OC(C)(C)O[C@@H]1c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H40N2O5/c1-23(2)20-27(32(37)38-22-25-16-10-6-11-17-25)35-31(36)28(34-21-24-14-8-5-9-15-24)30-29(39-33(3,4)40-30)26-18-12-7-13-19-26/h5-19,23,27-30,34H,20-22H2,1-4H3,(H,35,36)/t27-,28-,29+,30+/m0/s1
InChIKeyPUUZWENVVDUMER-VZNYXHRGSA-N
MW544.69 g/mol
LogP5.31
Rot. Bonds12

About benzyl (2S)-2-[[(2S)-2-(benzylamino)-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methylpentanoate

benzyl (2S)-2-[[(2S)-2-(benzylamino)-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methylpentanoate (PubChem CID 10951691) has the molecular formula C33H40N2O5 and a molecular weight of 544.69 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-(benzylamino)-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-(benzylamino)-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methylpentanoate
PubChem CID10951691
Molecular FormulaC33H40N2O5
Molecular Weight544.69 g/mol
Exact Mass544.29
IUPAC Namebenzyl (2S)-2-[[(2S)-2-(benzylamino)-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H](NCc1ccccc1)[C@H]1OC(C)(C)O[C@@H]1c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C33H40N2O5/c1-23(2)20-27(32(37)38-22-25-16-10-6-11-17-25)35-31(36)28(34-21-24-14-8-5-9-15-24)30-29(39-33(3,4)40-30)26-18-12-7-13-19-26/h5-19,23,27-30,34H,20-22H2,1-4H3,(H,35,36)/t27-,28-,29+,30+/m0/s1
InChIKeyPUUZWENVVDUMER-VZNYXHRGSA-N
XLogP5.31
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-(benzylamino)-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methylpentanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-(benzylamino)-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methylpentanoate (CID 10951691) is benzyl (2S)-2-[[(2S)-2-(benzylamino)-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-(benzylamino)-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methylpentanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-(benzylamino)-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)[C@@H](NCc1ccccc1)[C@H]1OC(C)(C)O[C@@H]1c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-(benzylamino)-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methylpentanoate?
The InChIKey is PUUZWENVVDUMER-VZNYXHRGSA-N. The full InChI is InChI=1S/C33H40N2O5/c1-23(2)20-27(32(37)38-22-25-16-10-6-11-17-25)35-31(36)28(34-21-24-14-8-5-9-15-24)30-29(39-33(3,4)40-30)26-18-12-7-13-19-26/h5-19,23,27-30,34H,20-22H2,1-4H3,(H,35,36)/t27-,28-,29+,30+/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-(benzylamino)-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methylpentanoate?
benzyl (2S)-2-[[(2S)-2-(benzylamino)-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methylpentanoate has a molecular weight of 544.69 g/mol, XLogP of 5.31, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-(benzylamino)-2-[(4R,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 10951691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).