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

C34H37N5O4 — CID 53361017

IUPACbenzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C34H37N5O4/c1-21(2)31(34(42)43-20-22-10-4-3-5-11-22)39-33(41)30(17-24-19-37-29-15-9-7-13-26(24)29)38-32(40)27(35)16-23-18-36-28-14-8-6-12-25(23)28/h3-15,18-19,21,27,30-31,36-37H,16-17,20,35H2,1-2H3,(H,38,40)(H,39,41)/t27-,30-,31-/m0/s1
InChIKeyCXMWGANXUIYQHS-NAYUSWPISA-N
MW579.70 g/mol
LogP4.13
Rot. Bonds12

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

benzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoate (PubChem CID 53361017) has the molecular formula C34H37N5O4 and a molecular weight of 579.70 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-methylbutanoate.

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-methylbutanoate
PubChem CID53361017
Molecular FormulaC34H37N5O4
Molecular Weight579.70 g/mol
Exact Mass579.28
IUPAC Namebenzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C34H37N5O4/c1-21(2)31(34(42)43-20-22-10-4-3-5-11-22)39-33(41)30(17-24-19-37-29-15-9-7-13-26(24)29)38-32(40)27(35)16-23-18-36-28-14-8-6-12-25(23)28/h3-15,18-19,21,27,30-31,36-37H,16-17,20,35H2,1-2H3,(H,38,40)(H,39,41)/t27-,30-,31-/m0/s1
InChIKeyCXMWGANXUIYQHS-NAYUSWPISA-N
XLogP4.13
TPSA142.10 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.70
LogP ≤ 54.13
H-Bond Donors ≤ 55
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-methylbutanoate 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-methylbutanoate?
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-methylbutanoate (CID 53361017) is benzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoate.
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-methylbutanoate?
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-methylbutanoate is CC(C)[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)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoate?
The InChIKey is CXMWGANXUIYQHS-NAYUSWPISA-N. The full InChI is InChI=1S/C34H37N5O4/c1-21(2)31(34(42)43-20-22-10-4-3-5-11-22)39-33(41)30(17-24-19-37-29-15-9-7-13-26(24)29)38-32(40)27(35)16-23-18-36-28-14-8-6-12-25(23)28/h3-15,18-19,21,27,30-31,36-37H,16-17,20,35H2,1-2H3,(H,38,40)(H,39,41)/t27-,30-,31-/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-methylbutanoate?
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoate has a molecular weight of 579.70 g/mol, XLogP of 4.13, 12 rotatable bonds, 5 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-methylbutanoate is sourced from PubChem (CID 53361017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).