tert-butyl 2-amino-2-[1-[2-chloro-5-(cyclopropylamino)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]acetate

C25H38ClN5O5 — CID 69068853

IUPACtert-butyl 2-amino-2-[1-[2-chloro-5-(cyclopropylamino)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)NNC(=O)c1cc(Cl)c(N2CCC(C(N)C(=O)OC(C)(C)C)C2)cc1NC1CC1
InChIInChI=1S/C25H38ClN5O5/c1-24(2,3)35-22(33)20(27)14-9-10-31(13-14)19-12-18(28-15-7-8-15)16(11-17(19)26)21(32)29-30-23(34)36-25(4,5)6/h11-12,14-15,20,28H,7-10,13,27H2,1-6H3,(H,29,32)(H,30,34)
InChIKeyCAOMXBXOACGFCP-UHFFFAOYSA-N
MW524.06 g/mol
LogP3.58
Rot. Bonds6

About tert-butyl 2-amino-2-[1-[2-chloro-5-(cyclopropylamino)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]acetate

tert-butyl 2-amino-2-[1-[2-chloro-5-(cyclopropylamino)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]acetate (PubChem CID 69068853) has the molecular formula C25H38ClN5O5 and a molecular weight of 524.06 g/mol. Its IUPAC name is tert-butyl 2-amino-2-[1-[2-chloro-5-(cyclopropylamino)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-amino-2-[1-[2-chloro-5-(cyclopropylamino)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]acetate
PubChem CID69068853
Molecular FormulaC25H38ClN5O5
Molecular Weight524.06 g/mol
Exact Mass523.26
IUPAC Nametert-butyl 2-amino-2-[1-[2-chloro-5-(cyclopropylamino)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)NNC(=O)c1cc(Cl)c(N2CCC(C(N)C(=O)OC(C)(C)C)C2)cc1NC1CC1
InChIInChI=1S/C25H38ClN5O5/c1-24(2,3)35-22(33)20(27)14-9-10-31(13-14)19-12-18(28-15-7-8-15)16(11-17(19)26)21(32)29-30-23(34)36-25(4,5)6/h11-12,14-15,20,28H,7-10,13,27H2,1-6H3,(H,29,32)(H,30,34)
InChIKeyCAOMXBXOACGFCP-UHFFFAOYSA-N
XLogP3.58
TPSA135.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.06
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[5-chloro-2-(cyclopropylamino)-4-fluorobenzoyl]amino]carbamate
CID 21041215
tert-butyl 2-amino-2-[1-[4-[amino-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-5-(cyclopropylamino)-2-fluorophenyl]pyrrolidin-3-yl]acetate
CID 70126933
[[4-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpyrrolidin-1-yl]-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid
CID 174442692
tert-butyl N-[1-[3-(cyclopropylamino)-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]carbamate
CID 69069976
tert-butyl 2-amino-2-[(3S)-1-(4-amino-1-methylpyrazol-5-yl)piperidin-3-yl]acetate
CID 135742105
tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 175141152
[[4-[4-amino-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanimidoyl]-2-(cyclopropylamino)-5-fluorobenzoyl]amino]carbamic acid
CID 174442701
tert-butyl N-[[1-(2-amino-4-benzoylphenyl)piperidin-3-yl]amino]carbamate
CID 174754982
tert-butyl N-[(3R)-1-(2-chloro-5-iodo-4-pyridinyl)piperidin-3-yl]carbamate
CID 172626606
tert-butyl N-[(3R,4R)-1-(2-chloro-5-iodo-4-pyridinyl)-3-hydroxypiperidin-4-yl]carbamate
CID 172626872
tert-butyl N-[(3S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 133316274
4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid
CID 146361460

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-2-[1-[2-chloro-5-(cyclopropylamino)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-amino-2-[1-[2-chloro-5-(cyclopropylamino)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]acetate (CID 69068853) is tert-butyl 2-amino-2-[1-[2-chloro-5-(cyclopropylamino)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-amino-2-[1-[2-chloro-5-(cyclopropylamino)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-amino-2-[1-[2-chloro-5-(cyclopropylamino)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]acetate is CC(C)(C)OC(=O)NNC(=O)c1cc(Cl)c(N2CCC(C(N)C(=O)OC(C)(C)C)C2)cc1NC1CC1.
What is the InChIKey of tert-butyl 2-amino-2-[1-[2-chloro-5-(cyclopropylamino)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]acetate?
The InChIKey is CAOMXBXOACGFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38ClN5O5/c1-24(2,3)35-22(33)20(27)14-9-10-31(13-14)19-12-18(28-15-7-8-15)16(11-17(19)26)21(32)29-30-23(34)36-25(4,5)6/h11-12,14-15,20,28H,7-10,13,27H2,1-6H3,(H,29,32)(H,30,34).
What are the key properties of tert-butyl 2-amino-2-[1-[2-chloro-5-(cyclopropylamino)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]acetate?
tert-butyl 2-amino-2-[1-[2-chloro-5-(cyclopropylamino)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]acetate has a molecular weight of 524.06 g/mol, XLogP of 3.58, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-2-[1-[2-chloro-5-(cyclopropylamino)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 69068853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).