benzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate

C35H35N7O4 — CID 90665290

IUPACbenzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C35H35N7O4/c36-28(16-25-19-37-21-40-25)33(43)41-31(14-23-17-38-29-12-6-4-10-26(23)29)34(44)42-32(35(45)46-20-22-8-2-1-3-9-22)15-24-18-39-30-13-7-5-11-27(24)30/h1-13,17-19,21,28,31-32,38-39H,14-16,20,36H2,(H,37,40)(H,41,43)(H,42,44)/t28-,31-,32-/m0/s1
InChIKeyCEGRLYSQYGXBTQ-MHDHXZMLSA-N
MW617.71 g/mol
LogP3.44
Rot. Bonds13

About benzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate

benzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 90665290) has the molecular formula C35H35N7O4 and a molecular weight of 617.71 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID90665290
Molecular FormulaC35H35N7O4
Molecular Weight617.71 g/mol
Exact Mass617.28
IUPAC Namebenzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C35H35N7O4/c36-28(16-25-19-37-21-40-25)33(43)41-31(14-23-17-38-29-12-6-4-10-26(23)29)34(44)42-32(35(45)46-20-22-8-2-1-3-9-22)15-24-18-39-30-13-7-5-11-27(24)30/h1-13,17-19,21,28,31-32,38-39H,14-16,20,36H2,(H,37,40)(H,41,43)(H,42,44)/t28-,31-,32-/m0/s1
InChIKeyCEGRLYSQYGXBTQ-MHDHXZMLSA-N
XLogP3.44
TPSA170.78 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.71
LogP ≤ 53.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 90665290) is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate is N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is CEGRLYSQYGXBTQ-MHDHXZMLSA-N. The full InChI is InChI=1S/C35H35N7O4/c36-28(16-25-19-37-21-40-25)33(43)41-31(14-23-17-38-29-12-6-4-10-26(23)29)34(44)42-32(35(45)46-20-22-8-2-1-3-9-22)15-24-18-39-30-13-7-5-11-27(24)30/h1-13,17-19,21,28,31-32,38-39H,14-16,20,36H2,(H,37,40)(H,41,43)(H,42,44)/t28-,31-,32-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate?
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 617.71 g/mol, XLogP of 3.44, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 90665290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).