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

C34H36N6O5 — CID 56659630

IUPACbenzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoate
SMILESNC(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C34H36N6O5/c35-26(16-22-18-37-27-12-6-4-10-24(22)27)32(42)40-30(17-23-19-38-28-13-7-5-11-25(23)28)33(43)39-29(14-15-31(36)41)34(44)45-20-21-8-2-1-3-9-21/h1-13,18-19,26,29-30,37-38H,14-17,20,35H2,(H2,36,41)(H,39,43)(H,40,42)/t26-,29-,30-/m0/s1
InChIKeyWSXDQVHCIABJJQ-NSGJQZOKSA-N
MW608.70 g/mol
LogP2.74
Rot. Bonds14

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

benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoate (PubChem CID 56659630) has the molecular formula C34H36N6O5 and a molecular weight of 608.70 g/mol. Its IUPAC name is benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoate
PubChem CID56659630
Molecular FormulaC34H36N6O5
Molecular Weight608.70 g/mol
Exact Mass608.27
IUPAC Namebenzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoate
SMILESNC(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C34H36N6O5/c35-26(16-22-18-37-27-12-6-4-10-24(22)27)32(42)40-30(17-23-19-38-28-13-7-5-11-25(23)28)33(43)39-29(14-15-31(36)41)34(44)45-20-21-8-2-1-3-9-21/h1-13,18-19,26,29-30,37-38H,14-17,20,35H2,(H2,36,41)(H,39,43)(H,40,42)/t26-,29-,30-/m0/s1
InChIKeyWSXDQVHCIABJJQ-NSGJQZOKSA-N
XLogP2.74
TPSA185.19 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.70
LogP ≤ 52.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoate?
The IUPAC name of benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoate (CID 56659630) is benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoate.
What is the SMILES notation for benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoate?
The canonical SMILES for benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoate is NC(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoate?
The InChIKey is WSXDQVHCIABJJQ-NSGJQZOKSA-N. The full InChI is InChI=1S/C34H36N6O5/c35-26(16-22-18-37-27-12-6-4-10-24(22)27)32(42)40-30(17-23-19-38-28-13-7-5-11-25(23)28)33(43)39-29(14-15-31(36)41)34(44)45-20-21-8-2-1-3-9-21/h1-13,18-19,26,29-30,37-38H,14-17,20,35H2,(H2,36,41)(H,39,43)(H,40,42)/t26-,29-,30-/m0/s1.
What are the key properties of benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoate?
benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoate has a molecular weight of 608.70 g/mol, XLogP of 2.74, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 56659630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).