methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoate

C26H25N5O4 — CID 67285320

IUPACmethyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnccn1
InChIInChI=1S/C26H25N5O4/c1-35-26(34)22(13-17-7-3-2-4-8-17)31-24(32)21(30-25(33)23-16-27-11-12-28-23)14-18-15-29-20-10-6-5-9-19(18)20/h2-12,15-16,21-22,29H,13-14H2,1H3,(H,30,33)(H,31,32)/t21-,22-/m0/s1
InChIKeyKSYVKHXESHDQAE-VXKWHMMOSA-N
MW471.52 g/mol
LogP2.20
Rot. Bonds9

About methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoate (PubChem CID 67285320) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoate
PubChem CID67285320
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Namemethyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnccn1
InChIInChI=1S/C26H25N5O4/c1-35-26(34)22(13-17-7-3-2-4-8-17)31-24(32)21(30-25(33)23-16-27-11-12-28-23)14-18-15-29-20-10-6-5-9-19(18)20/h2-12,15-16,21-22,29H,13-14H2,1H3,(H,30,33)(H,31,32)/t21-,22-/m0/s1
InChIKeyKSYVKHXESHDQAE-VXKWHMMOSA-N
XLogP2.20
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoate
CID 71697971
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 15755276
methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 170262355
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
CID 23178802
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 102051767
methyl (2R)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 1240851
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 175824890
methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 170262354
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanamide
CID 15923665
methyl 3-hydroxy-2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoate (CID 67285320) is methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnccn1.
What is the InChIKey of methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoate?
The InChIKey is KSYVKHXESHDQAE-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-35-26(34)22(13-17-7-3-2-4-8-17)31-24(32)21(30-25(33)23-16-27-11-12-28-23)14-18-15-29-20-10-6-5-9-19(18)20/h2-12,15-16,21-22,29H,13-14H2,1H3,(H,30,33)(H,31,32)/t21-,22-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoate has a molecular weight of 471.52 g/mol, XLogP of 2.20, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 67285320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).