(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide

C25H34FN3O5 — CID 142711320

IUPAC(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide
SMILESCOC(OC)[C@H](C)N(CCc1cccc(F)c1)C(=O)[C@H](COCc1ccccc1)NC(=O)CN
InChIInChI=1S/C25H34FN3O5/c1-18(25(32-2)33-3)29(13-12-19-10-7-11-21(26)14-19)24(31)22(28-23(30)15-27)17-34-16-20-8-5-4-6-9-20/h4-11,14,18,22,25H,12-13,15-17,27H2,1-3H3,(H,28,30)/t18-,22-/m0/s1
InChIKeyMXZAQXPJFWRKRL-AVRDEDQJSA-N
MW475.56 g/mol
LogP1.86
Rot. Bonds14

About (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide

(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide (PubChem CID 142711320) has the molecular formula C25H34FN3O5 and a molecular weight of 475.56 g/mol. Its IUPAC name is (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide.

Molecular Properties

Compound Name(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide
PubChem CID142711320
Molecular FormulaC25H34FN3O5
Molecular Weight475.56 g/mol
Exact Mass475.25
IUPAC Name(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide
SMILESCOC(OC)[C@H](C)N(CCc1cccc(F)c1)C(=O)[C@H](COCc1ccccc1)NC(=O)CN
InChIInChI=1S/C25H34FN3O5/c1-18(25(32-2)33-3)29(13-12-19-10-7-11-21(26)14-19)24(31)22(28-23(30)15-27)17-34-16-20-8-5-4-6-9-20/h4-11,14,18,22,25H,12-13,15-17,27H2,1-3H3,(H,28,30)/t18-,22-/m0/s1
InChIKeyMXZAQXPJFWRKRL-AVRDEDQJSA-N
XLogP1.86
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide?
The IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide (CID 142711320) is (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide.
What is the SMILES notation for (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide?
The canonical SMILES for (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide is COC(OC)[C@H](C)N(CCc1cccc(F)c1)C(=O)[C@H](COCc1ccccc1)NC(=O)CN.
What is the InChIKey of (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide?
The InChIKey is MXZAQXPJFWRKRL-AVRDEDQJSA-N. The full InChI is InChI=1S/C25H34FN3O5/c1-18(25(32-2)33-3)29(13-12-19-10-7-11-21(26)14-19)24(31)22(28-23(30)15-27)17-34-16-20-8-5-4-6-9-20/h4-11,14,18,22,25H,12-13,15-17,27H2,1-3H3,(H,28,30)/t18-,22-/m0/s1.
What are the key properties of (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide?
(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide has a molecular weight of 475.56 g/mol, XLogP of 1.86, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1,1-dimethoxypropan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-3-phenylmethoxypropanamide is sourced from PubChem (CID 142711320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).