benzyl (2S)-2-[[4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate

C31H34N4O4 — CID 155564248

IUPACbenzyl (2S)-2-[[4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCCCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C31H34N4O4/c1-2-3-12-26(32)30(37)34-24-16-14-22(15-17-24)29(36)35-28(31(38)39-20-21-9-5-4-6-10-21)18-23-19-33-27-13-8-7-11-25(23)27/h4-11,13-17,19,26,28,33H,2-3,12,18,20,32H2,1H3,(H,34,37)(H,35,36)/t26-,28-/m0/s1
InChIKeyYNBUILPSIRWOEF-XCZPVHLTSA-N
MW526.64 g/mol
LogP4.71
Rot. Bonds12

About benzyl (2S)-2-[[4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate

benzyl (2S)-2-[[4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 155564248) has the molecular formula C31H34N4O4 and a molecular weight of 526.64 g/mol. Its IUPAC name is benzyl (2S)-2-[[4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID155564248
Molecular FormulaC31H34N4O4
Molecular Weight526.64 g/mol
Exact Mass526.26
IUPAC Namebenzyl (2S)-2-[[4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCCCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C31H34N4O4/c1-2-3-12-26(32)30(37)34-24-16-14-22(15-17-24)29(36)35-28(31(38)39-20-21-9-5-4-6-10-21)18-23-19-33-27-13-8-7-11-25(23)27/h4-11,13-17,19,26,28,33H,2-3,12,18,20,32H2,1H3,(H,34,37)(H,35,36)/t26-,28-/m0/s1
InChIKeyYNBUILPSIRWOEF-XCZPVHLTSA-N
XLogP4.71
TPSA126.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of benzyl (2S)-2-[[4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 155564248) is benzyl (2S)-2-[[4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for benzyl (2S)-2-[[4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for benzyl (2S)-2-[[4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate is CCCC[C@H](N)C(=O)Nc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S)-2-[[4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is YNBUILPSIRWOEF-XCZPVHLTSA-N. The full InChI is InChI=1S/C31H34N4O4/c1-2-3-12-26(32)30(37)34-24-16-14-22(15-17-24)29(36)35-28(31(38)39-20-21-9-5-4-6-10-21)18-23-19-33-27-13-8-7-11-25(23)27/h4-11,13-17,19,26,28,33H,2-3,12,18,20,32H2,1H3,(H,34,37)(H,35,36)/t26-,28-/m0/s1.
What are the key properties of benzyl (2S)-2-[[4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate?
benzyl (2S)-2-[[4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 526.64 g/mol, XLogP of 4.71, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[4-[[(2S)-2-aminohexanoyl]amino]benzoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 155564248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).