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

C40H38N6O4 — CID 56669959

IUPACbenzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C40H38N6O4/c41-32(18-26-21-42-33-15-7-4-12-29(26)33)38(47)45-36(19-27-22-43-34-16-8-5-13-30(27)34)39(48)46-37(40(49)50-24-25-10-2-1-3-11-25)20-28-23-44-35-17-9-6-14-31(28)35/h1-17,21-23,32,36-37,42-44H,18-20,24,41H2,(H,45,47)(H,46,48)/t32-,36-,37-/m0/s1
InChIKeySQDKUGUOXBYJQB-AQSWXANUSA-N
MW666.78 g/mol
LogP5.20
Rot. Bonds13

About benzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-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-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 56669959) has the molecular formula C40H38N6O4 and a molecular weight of 666.78 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-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-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID56669959
Molecular FormulaC40H38N6O4
Molecular Weight666.78 g/mol
Exact Mass666.30
IUPAC Namebenzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C40H38N6O4/c41-32(18-26-21-42-33-15-7-4-12-29(26)33)38(47)45-36(19-27-22-43-34-16-8-5-13-30(27)34)39(48)46-37(40(49)50-24-25-10-2-1-3-11-25)20-28-23-44-35-17-9-6-14-31(28)35/h1-17,21-23,32,36-37,42-44H,18-20,24,41H2,(H,45,47)(H,46,48)/t32-,36-,37-/m0/s1
InChIKeySQDKUGUOXBYJQB-AQSWXANUSA-N
XLogP5.20
TPSA157.89 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 55.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-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-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 56669959) is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-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-indol-3-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-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate is N[C@@H](Cc1c[nH]c2ccccc12)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-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is SQDKUGUOXBYJQB-AQSWXANUSA-N. The full InChI is InChI=1S/C40H38N6O4/c41-32(18-26-21-42-33-15-7-4-12-29(26)33)38(47)45-36(19-27-22-43-34-16-8-5-13-30(27)34)39(48)46-37(40(49)50-24-25-10-2-1-3-11-25)20-28-23-44-35-17-9-6-14-31(28)35/h1-17,21-23,32,36-37,42-44H,18-20,24,41H2,(H,45,47)(H,46,48)/t32-,36-,37-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-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-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 666.78 g/mol, XLogP of 5.20, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 56669959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).