benzyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate

C40H41N5O5S — CID 53376466

IUPACbenzyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
SMILESCOc1ccc(CSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C40H41N5O5S/c1-49-30-17-15-27(16-18-30)24-51-25-37(40(48)50-23-26-9-3-2-4-10-26)45-39(47)36(20-29-22-43-35-14-8-6-12-32(29)35)44-38(46)33(41)19-28-21-42-34-13-7-5-11-31(28)34/h2-18,21-22,33,36-37,42-43H,19-20,23-25,41H2,1H3,(H,44,46)(H,45,47)/t33-,36-,37-/m0/s1
InChIKeyDQNBLTAAYZGJOY-WOFUPGFCSA-N
MW703.87 g/mol
LogP5.42
Rot. Bonds16

About benzyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate

benzyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate (PubChem CID 53376466) has the molecular formula C40H41N5O5S and a molecular weight of 703.87 g/mol. Its IUPAC name is benzyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
PubChem CID53376466
Molecular FormulaC40H41N5O5S
Molecular Weight703.87 g/mol
Exact Mass703.28
IUPAC Namebenzyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
SMILESCOc1ccc(CSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C40H41N5O5S/c1-49-30-17-15-27(16-18-30)24-51-25-37(40(48)50-23-26-9-3-2-4-10-26)45-39(47)36(20-29-22-43-35-14-8-6-12-32(29)35)44-38(46)33(41)19-28-21-42-34-13-7-5-11-31(28)34/h2-18,21-22,33,36-37,42-43H,19-20,23-25,41H2,1H3,(H,44,46)(H,45,47)/t33-,36-,37-/m0/s1
InChIKeyDQNBLTAAYZGJOY-WOFUPGFCSA-N
XLogP5.42
TPSA151.33 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.87
LogP ≤ 55.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze benzyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate with MolForge

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Related Compounds

benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
CID 23178802
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 22809500
benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 18949369
benzyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride
CID 70619178
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19949098
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18231728
(2S)-2-[[(2S)-2-[[(2R)-3-benzylsulfanyl-2-hydrazinylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 175713297
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19949498
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 15755276
benzyl N-[(2R)-3-benzylsulfanyl-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 46244990
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate?
The IUPAC name of benzyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate (CID 53376466) is benzyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate.
What is the SMILES notation for benzyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate?
The canonical SMILES for benzyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate is COc1ccc(CSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate?
The InChIKey is DQNBLTAAYZGJOY-WOFUPGFCSA-N. The full InChI is InChI=1S/C40H41N5O5S/c1-49-30-17-15-27(16-18-30)24-51-25-37(40(48)50-23-26-9-3-2-4-10-26)45-39(47)36(20-29-22-43-35-14-8-6-12-32(29)35)44-38(46)33(41)19-28-21-42-34-13-7-5-11-31(28)34/h2-18,21-22,33,36-37,42-43H,19-20,23-25,41H2,1H3,(H,44,46)(H,45,47)/t33-,36-,37-/m0/s1.
What are the key properties of benzyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate?
benzyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate has a molecular weight of 703.87 g/mol, XLogP of 5.42, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 53376466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).