benzyl (2R)-1-[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylate

C43H50N4O8 — CID 10350118

IUPACbenzyl (2R)-1-[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C43H50N4O8/c1-43(2,3)55-42(52)46-35(20-12-24-44-41(51)54-29-31-16-8-5-9-17-31)38(48)45-36(27-32-22-23-33-18-10-11-19-34(33)26-32)39(49)47-25-13-21-37(47)40(50)53-28-30-14-6-4-7-15-30/h4-11,14-19,22-23,26,35-37H,12-13,20-21,24-25,27-29H2,1-3H3,(H,44,51)(H,45,48)(H,46,52)/t35-,36+,37-/m1/s1
InChIKeyCLYFWLYMBHPWEP-HPJTWKJOSA-N
MW750.89 g/mol
LogP6.20
Rot. Bonds15

About benzyl (2R)-1-[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylate

benzyl (2R)-1-[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 10350118) has the molecular formula C43H50N4O8 and a molecular weight of 750.89 g/mol. Its IUPAC name is benzyl (2R)-1-[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-1-[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID10350118
Molecular FormulaC43H50N4O8
Molecular Weight750.89 g/mol
Exact Mass750.36
IUPAC Namebenzyl (2R)-1-[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C43H50N4O8/c1-43(2,3)55-42(52)46-35(20-12-24-44-41(51)54-29-31-16-8-5-9-17-31)38(48)45-36(27-32-22-23-33-18-10-11-19-34(33)26-32)39(49)47-25-13-21-37(47)40(50)53-28-30-14-6-4-7-15-30/h4-11,14-19,22-23,26,35-37H,12-13,20-21,24-25,27-29H2,1-3H3,(H,44,51)(H,45,48)(H,46,52)/t35-,36+,37-/m1/s1
InChIKeyCLYFWLYMBHPWEP-HPJTWKJOSA-N
XLogP6.20
TPSA152.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.89
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl (2R)-1-[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11742416
benzyl (2R)-1-[3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 58725970
(2S)-1-[(2R)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 10433686
tert-butyl (2S)-1-[5-(phenylmethoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]pyrrolidine-2-carboxylate
CID 22852827
benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 58726377
tert-butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoyl]pyrrolidine-2-carboxylate
CID 18597446
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate
CID 15283082
benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylate
CID 58726698
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
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
tert-butyl (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
CID 131712875

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-1-[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2R)-1-[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylate (CID 10350118) is benzyl (2R)-1-[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2R)-1-[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2R)-1-[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)N[C@H](CCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-1-[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is CLYFWLYMBHPWEP-HPJTWKJOSA-N. The full InChI is InChI=1S/C43H50N4O8/c1-43(2,3)55-42(52)46-35(20-12-24-44-41(51)54-29-31-16-8-5-9-17-31)38(48)45-36(27-32-22-23-33-18-10-11-19-34(33)26-32)39(49)47-25-13-21-37(47)40(50)53-28-30-14-6-4-7-15-30/h4-11,14-19,22-23,26,35-37H,12-13,20-21,24-25,27-29H2,1-3H3,(H,44,51)(H,45,48)(H,46,52)/t35-,36+,37-/m1/s1.
What are the key properties of benzyl (2R)-1-[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylate?
benzyl (2R)-1-[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 750.89 g/mol, XLogP of 6.20, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-1-[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 10350118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).