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

C25H27N5O5 — CID 170262354

IUPACmethyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CON
InChIInChI=1S/C25H27N5O5/c1-34-25(33)22(11-16-13-28-20-9-5-3-7-18(16)20)30-24(32)21(29-23(31)14-35-26)10-15-12-27-19-8-4-2-6-17(15)19/h2-9,12-13,21-22,27-28H,10-11,14,26H2,1H3,(H,29,31)(H,30,32)/t21-,22-/m0/s1
InChIKeyQACPKYOAVSXOOM-VXKWHMMOSA-N
MW477.52 g/mol
LogP1.47
Rot. Bonds10

About methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 170262354) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID170262354
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Namemethyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CON
InChIInChI=1S/C25H27N5O5/c1-34-25(33)22(11-16-13-28-20-9-5-3-7-18(16)20)30-24(32)21(29-23(31)14-35-26)10-15-12-27-19-8-4-2-6-17(15)19/h2-9,12-13,21-22,27-28H,10-11,14,26H2,1H3,(H,29,31)(H,30,32)/t21-,22-/m0/s1
InChIKeyQACPKYOAVSXOOM-VXKWHMMOSA-N
XLogP1.47
TPSA151.33 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 170262355
methyl 2-[[2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(methylamino)pentanoate
CID 131993392
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methyl (2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 118314929
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2R)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 1240851
methyl 3-(1H-indol-3-yl)-2-[[(2R)-2-phenylpropanoyl]amino]propanoate
CID 10337941
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
[2-[[(2R)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8914802
2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]acetic acid
CID 102587720
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 15755276

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 170262354) is methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CON.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is QACPKYOAVSXOOM-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-34-25(33)22(11-16-13-28-20-9-5-3-7-18(16)20)30-24(32)21(29-23(31)14-35-26)10-15-12-27-19-8-4-2-6-17(15)19/h2-9,12-13,21-22,27-28H,10-11,14,26H2,1H3,(H,29,31)(H,30,32)/t21-,22-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 477.52 g/mol, XLogP of 1.47, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[(2-aminooxyacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 170262354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).