methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-phenylacetyl]amino]acetate

C23H31N5O7 — CID 18061552

IUPACmethyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-phenylacetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1ccccc1)N(CC#N)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H31N5O7/c1-23(2,3)35-22(33)27-16(10-11-17(25)29)21(32)28(13-12-24)19(15-8-6-5-7-9-15)20(31)26-14-18(30)34-4/h5-9,16,19H,10-11,13-14H2,1-4H3,(H2,25,29)(H,26,31)(H,27,33)
InChIKeyADKYIQJYRFKSSU-UHFFFAOYSA-N
MW489.53 g/mol
LogP0.53
Rot. Bonds11

About methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-phenylacetyl]amino]acetate

methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-phenylacetyl]amino]acetate (PubChem CID 18061552) has the molecular formula C23H31N5O7 and a molecular weight of 489.53 g/mol. Its IUPAC name is methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-phenylacetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-phenylacetyl]amino]acetate
PubChem CID18061552
Molecular FormulaC23H31N5O7
Molecular Weight489.53 g/mol
Exact Mass489.22
IUPAC Namemethyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-phenylacetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(c1ccccc1)N(CC#N)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H31N5O7/c1-23(2,3)35-22(33)27-16(10-11-17(25)29)21(32)28(13-12-24)19(15-8-6-5-7-9-15)20(31)26-14-18(30)34-4/h5-9,16,19H,10-11,13-14H2,1-4H3,(H2,25,29)(H,26,31)(H,27,33)
InChIKeyADKYIQJYRFKSSU-UHFFFAOYSA-N
XLogP0.53
TPSA180.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(2-hydroxyphenyl)acetyl]amino]acetate
CID 18061567
methyl 2-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]acetate
CID 18067252
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061784
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate
CID 18061716
tert-butyl N-[5-amino-1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061631
methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]acetate
CID 18027442
methyl 2-[[2-[cyanomethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]acetate
CID 18033112
tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061675
tert-butyl N-[5-amino-1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061703
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061644
tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061782
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
CID 18062512

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-phenylacetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-phenylacetyl]amino]acetate (CID 18061552) is methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-phenylacetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-phenylacetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-phenylacetyl]amino]acetate is COC(=O)CNC(=O)C(c1ccccc1)N(CC#N)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-phenylacetyl]amino]acetate?
The InChIKey is ADKYIQJYRFKSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O7/c1-23(2,3)35-22(33)27-16(10-11-17(25)29)21(32)28(13-12-24)19(15-8-6-5-7-9-15)20(31)26-14-18(30)34-4/h5-9,16,19H,10-11,13-14H2,1-4H3,(H2,25,29)(H,26,31)(H,27,33).
What are the key properties of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-phenylacetyl]amino]acetate?
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-phenylacetyl]amino]acetate has a molecular weight of 489.53 g/mol, XLogP of 0.53, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-phenylacetyl]amino]acetate is sourced from PubChem (CID 18061552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).