benzyl (2R)-1-[(2S,3S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate

C28H37N3O5 — CID 58726741

IUPACbenzyl (2R)-1-[(2S,3S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](N)Cc1ccc(OC)cc1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C28H37N3O5/c1-4-19(2)25(30-26(32)23(29)17-20-12-14-22(35-3)15-13-20)27(33)31-16-8-11-24(31)28(34)36-18-21-9-6-5-7-10-21/h5-7,9-10,12-15,19,23-25H,4,8,11,16-18,29H2,1-3H3,(H,30,32)/t19-,23+,24+,25-/m0/s1
InChIKeyHXTBCBYVAIHKGP-KTEAYJLESA-N
MW495.62 g/mol
LogP2.83
Rot. Bonds11

About benzyl (2R)-1-[(2S,3S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate

benzyl (2R)-1-[(2S,3S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate (PubChem CID 58726741) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is benzyl (2R)-1-[(2S,3S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-1-[(2S,3S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate
PubChem CID58726741
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC Namebenzyl (2R)-1-[(2S,3S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](N)Cc1ccc(OC)cc1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C28H37N3O5/c1-4-19(2)25(30-26(32)23(29)17-20-12-14-22(35-3)15-13-20)27(33)31-16-8-11-24(31)28(34)36-18-21-9-6-5-7-10-21/h5-7,9-10,12-15,19,23-25H,4,8,11,16-18,29H2,1-3H3,(H,30,32)/t19-,23+,24+,25-/m0/s1
InChIKeyHXTBCBYVAIHKGP-KTEAYJLESA-N
XLogP2.83
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2R)-1-[(2S,3S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate
CID 58726683
benzyl (2S)-1-[(2R)-2-[[(2S)-1-[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 10485658
benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 58726225
benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 13391124
benzyl (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241684
benzyl (2R)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 162304517
benzyl (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241695
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
benzyl (2S)-1-[(2R)-2-amino-3-fluoropropanoyl]pyrrolidine-2-carboxylate
CID 54502157
2-[(4-methoxyphenyl)methoxycarbonyl]pyrrolidine-1-carboxylic acid
CID 175383774
(2,3,4,5,6-pentafluorophenyl) (2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate
CID 25210037

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-1-[(2S,3S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2R)-1-[(2S,3S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate (CID 58726741) is benzyl (2R)-1-[(2S,3S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2R)-1-[(2S,3S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2R)-1-[(2S,3S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate is CC[C@H](C)[C@H](NC(=O)[C@H](N)Cc1ccc(OC)cc1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-1-[(2S,3S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate?
The InChIKey is HXTBCBYVAIHKGP-KTEAYJLESA-N. The full InChI is InChI=1S/C28H37N3O5/c1-4-19(2)25(30-26(32)23(29)17-20-12-14-22(35-3)15-13-20)27(33)31-16-8-11-24(31)28(34)36-18-21-9-6-5-7-10-21/h5-7,9-10,12-15,19,23-25H,4,8,11,16-18,29H2,1-3H3,(H,30,32)/t19-,23+,24+,25-/m0/s1.
What are the key properties of benzyl (2R)-1-[(2S,3S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate?
benzyl (2R)-1-[(2S,3S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate has a molecular weight of 495.62 g/mol, XLogP of 2.83, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-1-[(2S,3S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58726741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).